LOTUS: Natural Products Online

Q104403548

Name	10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Wikidata	Q104403548
Mol. formula	C32H50O4
CAS registry number	-
Mol. weight	498.7382

Representations

Temporary LOTUS id	LTS0179827
Name	10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C
2D SMILES	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C
IUPAC name	10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChI	InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)
InChIKey	RIXNFYQZWDGQAE-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Helichrysum	Helichrysum stoechas

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Helichrysum	Helichrysum stoechas

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Helichrysum	Helichrysum stoechas

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Helichrysum	Helichrysum stoechas

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Acalypha	Acalypha spiciflora

Ref:

Kingdom	Family	Genus	Species
Plantae	Lamiaceae	Vitex	Vitex negundo

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Vitex	Vitex negundo

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Lamiaceae	Vitex	Vitex negundo

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Vitex	Vitex negundo

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Betulaceae	Betula	Betula papyrifera

Kingdom	Family	Genus	Species
Plantae	Betulaceae	Betula	Betula papyrifera

Family	Genus	Species
Betulaceae	Betula	Betula papyrifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula papyrifera

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Betulaceae	Betula	Betula papyrifera

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Betulaceae	Betula	Betula papyrifera

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Malvaceae	Guazuma	Guazuma ulmifolia

Kingdom	Family	Genus	Species
Plantae	Malvaceae	Guazuma	Guazuma ulmifolia

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Malvaceae	Guazuma	Guazuma ulmifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Malvaceae	Guazuma	Guazuma ulmifolia

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Malvaceae	Guazuma	Guazuma ulmifolia

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Sideritis	Sideritis kuegleriana

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Lamiaceae	Sideritis	Sideritis kuegleriana

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Sideritis	Sideritis kuegleriana

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias curassavica

Kingdom	Family	Genus	Species
Plantae	Apocynaceae	Asclepias	Asclepias curassavica

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Asclepias	Asclepias curassavica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Asclepias	Asclepias curassavica

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias curassavica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ehretiaceae	Bourreria	Bourreria pulchra

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ehretiaceae	Bourreria	Bourreria pulchra

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ehretiaceae	Bourreria	Bourreria pulchra

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Cistaceae	Cistus	Cistus monspeliensis

Kingdom	Family	Genus	Species
Plantae	Cistaceae	Cistus	Cistus monspeliensis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Cistaceae	Cistus	Cistus monspeliensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cistaceae	Cistus	Cistus monspeliensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Cistaceae	Cistus	Cistus monspeliensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cardiopteridaceae	Gonocaryum	Gonocaryum calleryanum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Cardiopteridaceae	Gonocaryum	Gonocaryum calleryanum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Cardiopteridaceae	Gonocaryum	Gonocaryum calleryanum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Machaerium	Machaerium kuhlmannii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Machaerium	Machaerium kuhlmannii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ebenaceae	Diospyros	Diospyros chloroxylon

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ebenaceae	Diospyros	Diospyros chloroxylon

Ref:

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Vigna	Vigna unguiculata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Vigna	Vigna unguiculata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Vigna	Vigna unguiculata

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Vigna	Vigna unguiculata
Plantae	Tracheophyta	Fabaceae	Vigna	Vigna unguiculata

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Griseliniaceae	Griselinia	Griselinia scandens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Griseliniaceae	Griselinia	Griselinia scandens

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Loganiaceae	Strychnos	Strychnos potatorum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Scorzonera	Scorzonera cretica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Calendula	Calendula officinalis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Stilbaceae	Nuxia	Nuxia sphaerocephala

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia amplexicaulis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Machaerium	Machaerium incorruptibile

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Gentianaceae	Centaurium	Centaurium erythraea

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum

Ref:

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

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula maximowicziana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Sapindaceae	Serjania	Serjania triquetra

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phytolaccaceae	Phytolacca	Phytolacca americana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Anemone	Anemone raddeana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lardizabalaceae	Stauntonia	Stauntonia obovatifoliola

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Anaphalis	Anaphalis sinica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula maximowicziana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia recognita

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ebenaceae	Diospyros	Diospyros maritima

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Betulaceae	Betula	Betula dahurica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Alchornea	Alchornea laxiflora

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Dalbergia	Dalbergia latifolia

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Bobgunnia	Bobgunnia madagascariensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula alnoides

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Pieris	Pieris japonica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Myrtaceae	Syncarpia	Syncarpia glomulifera

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Verbenaceae	Lantana	Lantana camara

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Perovskia	Perovskia atriplicifolia

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Viridiplantae	Streptophyta	Betulaceae	Betula	Betula platyphylla
Eukaryota	Viridiplantae	Streptophyta	Betulaceae	Betula	Betula pendula
Eukaryota	Viridiplantae	Streptophyta	Betulaceae	Betula	Betula platyphylla

Domain	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula platyphylla
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula platyphylla
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula pendula

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Clerodendrum	Clerodendrum indicum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Clerodendrum	Clerodendrum indicum
Plantae	Tracheophyta	Lamiaceae	Clerodendrum	Clerodendrum indicum

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	Euphorbiaceae	Croton	Croton ciliatoglandulifer

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Gymnosporia	Gymnosporia montana
Eukaryota	Fungi	Basidiomycota	Repetobasidiaceae	Sidera	Sidera lenis
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Gymnosporia	Gymnosporia senegalensis

Superkingdom	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Gymnosporia	Gymnosporia montana
Eukaryota	Fungi	Basidiomycota	Rickenellaceae	Sidera	Sidera lenis
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Gymnosporia	Gymnosporia senegalensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Gymnosporia	Gymnosporia senegalensis
Fungi	Basidiomycota	Repetobasidiaceae	Sidera	Sidera lenis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Myricaceae	Morella	Morella rubra

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula davurica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Helichrysum	Helichrysum forskahlii

Ref:

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

Ref:

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

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Betulaceae	Betula	Betula ermanii

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Verbenaceae	Lippia	Lippia origanoides
Eukaryota	Viridiplantae	Streptophyta	Verbenaceae	Lippia	Lippia sidoides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Verbenaceae	Lippia	Lippia origanoides
Eukaryota	Archaeplastida	Streptophyta	Verbenaceae	Lippia	Lippia sidoides

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ebenaceae	Diospyros	Diospyros lotus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Senecio	Senecio burtonii

Ref:

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Oleanane triterpenoids

Molecular Properties

Total atom number	86
Heavy atom number	36
Bond count	40
Number of carbons	32
Minimal number of rings	5
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1.17
Alogp	6.8
Alogp2	46.25
Apol	92.8677
Bpol	58.4923
EccentricConnectivityIndexDescriptor	842
FmfDescriptor	0.6111
Fsp3	0.875
FragmentComplexityDescriptor	6840.04
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	3513
Xlogp	9.792
ZagrebIndex	218
TopoPSA	63.6