LOTUS: Natural Products Online

Q104252586

Name	(4ar,6ar,6bs,8ar,12ar,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-one
Wikidata	Q104252586
Mol. formula	C30H48O
CAS registry number	-
Mol. weight	424.7026

Representations

Temporary LOTUS id	LTS0175478
Name	(4ar,6ar,6bs,8ar,12ar,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picen-3-one
Canonical SMILES	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
2D SMILES	CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1
IUPAC name	(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one
InChI	InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1
InChIKey	LIIFBMGUDSHTOU-CFYIDONUSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy

Kingdom	Family	Genus	Species
Plantae	Celastraceae	Salacia	Salacia chinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Salacia	Salacia chinensis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Salacia	Salacia chinensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Salacia	Salacia chinensis

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fagaceae	Quercus	Quercus suber

Kingdom	Family	Genus	Species
Plantae	Fagaceae	Quercus	Quercus suber

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fagaceae	Quercus	Quercus suber

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fagaceae	Quercus	Quercus suber

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fagaceae	Quercus	Quercus suber

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Juglandaceae	Cyclocarya	Cyclocarya paliurus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Juglandaceae	Cyclocarya	Cyclocarya paliurus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Juglandaceae	Cyclocarya	Cyclocarya paliurus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Ascomycota	Cladoniaceae	Cladonia	Cladonia macaronesica

Kingdom	Phylum	Family	Species	Link to taxonomy
Fungi	Ascomycota	Cladoniaceae	Cladonia macaronesica

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Fungi	Ascomycota	Cladoniaceae	Cladonia	Cladonia macaronesica

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Rubiaceae	Alibertia	Alibertia macrophylla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Alibertia	Alibertia macrophylla

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rubiaceae	Cordiera	Cordiera macrophylla

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Lepidaploa	Lepidaploa myriocephala

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Lepidaploa	Lepidaploa myriocephala

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Lepidaploa	Lepidaploa myriocephala

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Velloziaceae	Vellozia	Vellozia stipitata

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Velloziaceae	Vellozia	Vellozia stipitata

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Fungi	Basidiomycota	Ganodermataceae	Ganoderma	Ganoderma applanatum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Basidiomycota	Ganodermataceae	Ganoderma	Ganoderma applanatum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Fungi	Basidiomycota	Polyporaceae	Ganoderma	Ganoderma applanatum

Kingdom	Phylum	Family	Species	Link to taxonomy
Fungi	Basidiomycota	Polyporaceae	Ganoderma applanatum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Fungi	Basidiomycota	Ganodermataceae	Ganoderma	Ganoderma applanatum

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Gymnosporia	Gymnosporia emarginata

Ref:

Kingdom	Family	Genus	Species
Plantae	Asteraceae	Packera	Packera hartiana

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Packera	Packera hartiana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Senecio	Senecio chionophilus
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Packera	Packera hartiana

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Packera	Packera hartiana
Plantae	Tracheophyta	Asteraceae	Senecio	Senecio chionophilus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Crassulaceae	Kalanchoe	Kalanchoe gastonis-bonnieri

Kingdom	Family	Genus	Species
Plantae	Crassulaceae	Kalanchoe	Kalanchoe gastonis-bonnieri

Superkingdom	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Viridiplantae	Streptophyta	Crassulaceae	Kalanchoe	Kalanchoe gastonis-bonnieri
Eukaryota	Viridiplantae	Streptophyta	Crassulaceae	Kalanchoe	Kalanchoe thyrsiflora
Eukaryota	Viridiplantae	Streptophyta	Crassulaceae	Kalanchoe	Kalanchoe pumila

Domain	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Kalanchoe	Kalanchoe pumila
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Kalanchoe	Kalanchoe thyrsiflora
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Kalanchoe	Kalanchoe gastonis-bonnieri

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Crassulaceae	Kalanchoe	Kalanchoe pumila
Plantae	Tracheophyta	Crassulaceae	Kalanchoe	Kalanchoe thyrsiflora
Plantae	Tracheophyta	Crassulaceae	Kalanchoe	Kalanchoe gastonis-bonnieri

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Meliaceae	Ekebergia	Ekebergia pterophylla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Ekebergia	Ekebergia pterophylla

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Meliaceae	Ekebergia	Ekebergia pterophylla

Ref:

Kingdom	Family	Genus	Species
Plantae	Poaceae	Festuca	Festuca argentina
Plantae	Poaceae	Festuca	Festuca hieronymi

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Poaceae	Festuca	Festuca hieronymi
Eukaryota	Archaeplastida	Streptophyta	Poaceae	Festuca	Festuca argentina

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Poaceae	Festuca	Festuca hieronymi
Eukaryota	Viridiplantae	Streptophyta	Poaceae	Festuca	Festuca argentina

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Poaceae	Festuca	Festuca hieronymi
Plantae	Tracheophyta	Poaceae	Festuca	Festuca argentina

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Rubiaceae	Alibertia	Alibertia macrophylla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Alibertia	Alibertia macrophylla

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rubiaceae	Cordiera	Cordiera macrophylla

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Balanophoraceae	Balanophora	Balanophora indica

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Balanophoraceae	Balanophora	Balanophora indica
Plantae	Tracheophyta	Balanophoraceae	Balanophora	Balanophora indica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Desmodium	Desmodium gangeticum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Excoecaria	Excoecaria agallocha

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Aglaia	Aglaia lawii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Putranjivaceae	Drypetes	Drypetes gossweileri

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Salacia	Salacia chinensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Alstonia	Alstonia boonei

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Citrus	Citrus aurantium
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Citrus	Citrus paradisi

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Rutaceae	Citrus	Citrus paradisi
Eukaryota	Viridiplantae	Streptophyta	Rutaceae	Citrus	Citrus aurantium

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Ficus	Ficus pandurata

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Burseraceae	Canarium	Canarium zeylanicum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Wedelia	Wedelia asperrima

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Eschenbachia	Eschenbachia blinii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Macaranga	Macaranga tanarius

Ref:

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia characias
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia nicaeensis
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia peplus

Kingdom	Family	Genus	Species
Plantae	Euphorbiaceae	Euphorbia	Euphorbia nicaeensis
Plantae	Euphorbiaceae	Euphorbia	Euphorbia characias
Plantae	Euphorbiaceae	Euphorbia	Euphorbia peplus

Domain	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia peplus
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia characias
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia nicaeensis

Superkingdom	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia nicaeensis
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia peplus
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia characias

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia nicaeensis
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia peplus
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia characias

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Muntingiaceae	Muntingia	Muntingia calabura

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Brassicaceae	Arabidopsis	Arabidopsis thaliana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Zanthoxylum	Zanthoxylum simulans

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ixeris	Ixeris chinensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Alibertia	Alibertia macrophylla

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Malpighiaceae	Lophanthera	Lophanthera lactescens

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Dorstenia	Dorstenia cayapia

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia drupifera

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia bivonae

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Anacardiaceae	Pistacia	Pistacia lentiscus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Adoxaceae	Viburnum	Viburnum opulus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Rosmarinus	Rosmarinus officinalis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Tridax	Tridax procumbens

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia cyparissias

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Meliaceae	Aglaia	Aglaia lawii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Zanthoxylum	Zanthoxylum beecheyanum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Balanophoraceae	Balanophora	Balanophora indica

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Balanophoraceae	Balanophora	Balanophora indica
Plantae	Tracheophyta	Balanophoraceae	Balanophora	Balanophora indica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Manihot	Manihot esculenta

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Costaceae	Costus	Costus tonkinensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Tridax	Tridax procumbens

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Pterocarpus	Pterocarpus santalinus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Aquifoliaceae	Ilex	Ilex aquifolium

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pteridaceae	Adiantum	Adiantum capillus-veneris

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Picris	Picris hieracioides

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Erythrophleum	Erythrophleum fordii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Poaceae	Bambusa	Bambusa chungii

Ref:

Chemical ontology

Pathway	Superclass	Class
Terpenoids\|Terpenoids	Triterpenoids\|Triterpenoids	Oleanane triterpenoids\|Multiflorane triterpenoids

Molecular Properties

Total atom number	79
Heavy atom number	31
Bond count	35
Number of carbons	30
Minimal number of rings	5
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1.02
Alogp	7.26
Alogp2	52.77
Apol	85.6081
Bpol	53.4319
EccentricConnectivityIndexDescriptor	627
FmfDescriptor	0.7097
Fsp3	0.9
FragmentComplexityDescriptor	5959.01
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	2254
Xlogp	10.939
ZagrebIndex	194
TopoPSA	17.07