LOTUS: Natural Products Online

Q104250608

Name	(1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate
Wikidata	Q104250608
Mol. formula	C32H52O2
CAS registry number	-
Mol. weight	468.7553

Representations

Temporary LOTUS id	LTS0217131
Name	(1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate
Canonical SMILES	CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
2D SMILES	CC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCC=C(C)C)CCC2(C)C4CCC3C1(C)C
IUPAC name	(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate
InChI	InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1
InChIKey	PQNTWKDHNSWVPU-OSWLCJEWSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CCC23CC43CCC5CCCC5C4CCC2C1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Neolitsea	Neolitsea sericea
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Litsea	Litsea sericea

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Lauraceae	Neolitsea	Neolitsea sericea
Eukaryota	Viridiplantae	Streptophyta	Lauraceae	Litsea	Litsea sericea

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lauraceae	Neolitsea	Neolitsea sericea
Plantae	Tracheophyta	Lauraceae	Litsea	Litsea sericea

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Polypodiaceae	Polypodium	Polypodium virginianum
Plantae	Tracheophyta	Polypodiaceae	Polypodium	Polypodium vulgare

Kingdom	Family	Genus	Species
Plantae	Polypodiaceae	Polypodium	Polypodium virginianum

Family	Genus	Species
Polypodiaceae	Polypodium	Polypodium virginianum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Polypodiaceae	Polypodium	Polypodium vulgare
Eukaryota	Archaeplastida	Streptophyta	Polypodiaceae	Polypodium	Polypodium virginianum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Polypodiaceae	Polypodium	Polypodium vulgare
Eukaryota	Viridiplantae	Streptophyta	Polypodiaceae	Polypodium	Polypodium virginianum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Polypodiaceae	Polypodium	Polypodium vulgare
Plantae	Tracheophyta	Polypodiaceae	Polypodium	Polypodium virginianum

Ref:

Kingdom	Family	Genus	Species
Plantae	Euphorbiaceae	Euphorbia	Euphorbia oxyphylla

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia oxyphylla

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

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia oxyphylla

Ref:

Kingdom	Family	Genus	Species
Plantae	Euphorbiaceae	Euphorbia	Euphorbia piscatoria

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia piscatoria

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

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia piscatoria

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Artemisia	Artemisia rubripes

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Artemisia	Artemisia rubripes

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Artemisia	Artemisia rubripes

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Artocarpus	Artocarpus chama

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Moraceae	Artocarpus	Artocarpus chama

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Moraceae	Artocarpus	Artocarpus chaplasha

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Achillea	Achillea fragrantissima

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Achillea	Achillea fragrantissima

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Achillea	Achillea fragrantissima

Ref:

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

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Senecio	Senecio bergii

Ref:

Kingdom	Family	Genus	Species
Plantae	Euphorbiaceae	Euphorbia	Euphorbia segetalis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia segetalis

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

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia segetalis

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Polypodiaceae	Goniophlebium	Goniophlebium mengtzeense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Polypodiaceae	Goniophlebium	Goniophlebium mengtzeense

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Polypodiaceae	Goniophlebium	Goniophlebium mengtzeense

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Poaceae	Zea	Zea mays

Kingdom	Family	Genus	Species
Plantae	Poaceae	Zea	Zea mays

Family	Genus	Species
Poaceae	Zea	Zea mays

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Poaceae	Zea	Zea mays

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Poaceae	Zea	Zea mays

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Poaceae	Zea	Zea mays

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Moraceae	Ficus	Ficus macrophylla

Kingdom	Family	Genus	Species
Plantae	Moraceae	Ficus	Ficus macrophylla

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Moraceae	Ficus	Ficus macrophylla

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

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Moraceae	Ficus	Ficus macrophylla

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Campanulaceae	Adenophora	Adenophora stricta

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Campanulaceae	Adenophora	Adenophora stricta

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	Polypodiaceae	Pleopeltis	Pleopeltis polypodioides

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ursinia	Ursinia eckloniana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cucurbitaceae	Bryonia	Bryonia dioica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Artemisia	Artemisia argyi

Ref:

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

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia nicaeensis
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia rigida

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia rigida
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia nicaeensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ligularia	Ligularia veitchiana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Anacardiaceae	Mangifera	Mangifera indica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Poaceae	Zea	Zea mays

Ref:

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Cycloartane triterpenoids

Molecular Properties

Total atom number	86
Heavy atom number	34
Bond count	38
Number of carbons	32
Minimal number of rings	5
Maximal number of rings	17

Molecular Descriptors

NP-likeness score	1
Alogp	7.93
Alogp2	62.93
Apol	92.5972
Bpol	59.7208
EccentricConnectivityIndexDescriptor	918
FmfDescriptor	0.5294
Fsp3	0.9063
FragmentComplexityDescriptor	6978.02
PetitjeanNumber	0.4706
LipinskiRuleOf5Failures	1
WienerPathNumber	3335
Xlogp	12.661
ZagrebIndex	204
TopoPSA	26.3

Kingdom	Superclass	Class	Direct Parent
Organic compounds	Lipids and lipid-like molecules	Steroids and steroid derivatives	Cycloartanols and derivatives