LOTUS: Natural Products Online

Q72443329

Name	5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-tetradecahydro-1h-cyclopenta[a]chrysene-3a-carboxylic acid
Wikidata	Q72443329
Mol. formula	C30H46O3
CAS registry number	-
Mol. weight	454.6856

Representations

Temporary LOTUS id	LTS0255379
Name	5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-tetradecahydro-1h-cyclopenta[a]chrysene-3a-carboxylic acid
Canonical SMILES	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12
2D SMILES	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12
IUPAC name	5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
InChI	InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)
InChIKey	SLJTWDNVZKIDAU-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CCC2C(C1)CCC3C2CCC4C5CCCC5CCC43

Organism taxonomy

Kingdom	Family	Genus	Species
Plantae	Betulaceae	Betula	Betula platyphylla

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

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

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

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Viscaceae	Viscum	Viscum coloratum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Santalaceae	Viscum	Viscum coloratum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Santalaceae	Viscum	Viscum coloratum

Ref:

Kingdom	Family	Genus	Species
Plantae	Ebenaceae	Diospyros	Diospyros maritima

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ebenaceae	Diospyros	Diospyros maritima

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

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

Ref:

Kingdom	Family	Genus	Species
Plantae	Solanaceae	Duboisia	Duboisia myoporoides

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Solanaceae	Duboisia	Duboisia myoporoides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Solanaceae	Duboisia	Duboisia myoporoides

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Solanaceae	Duboisia	Duboisia myoporoides

Ref:

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

Kingdom	Family	Genus	Species
Plantae	Moraceae	Ficus	Ficus microcarpa

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

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

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

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Myrtaceae	Corymbia	Corymbia citriodora

Kingdom	Family	Genus	Species
Plantae	Myrtaceae	Corymbia	Corymbia citriodora

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Myrtaceae	Corymbia	Corymbia citriodora

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Myrtaceae	Corymbia	Corymbia citriodora

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Myrtaceae	Corymbia	Corymbia citriodora

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Monteverdia	Monteverdia cuzcoina

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Monteverdia	Monteverdia cuzcoina

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Simaroubaceae	Brucea	Brucea javanica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Brucea	Brucea javanica

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Simaroubaceae	Brucea	Brucea javanica

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Himalaiella	Himalaiella deltoidea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Himalaiella	Himalaiella deltoidea

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Himalaiella	Himalaiella deltoidea

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Maytenus	Maytenus boaria

Kingdom	Family	Genus	Species
Plantae	Celastraceae	Maytenus	Maytenus boaria

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Maytenus	Maytenus boaria

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Maytenus	Maytenus boaria

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Maytenus	Maytenus boaria

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Monteverdia	Monteverdia cuzcoina

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Monteverdia	Monteverdia cuzcoina

Ref:

Kingdom	Family	Genus	Species
Plantae	Myrtaceae	Eucalyptus	Eucalyptus tereticornis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Myrtaceae	Eucalyptus	Eucalyptus tereticornis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Myrtaceae	Eucalyptus	Eucalyptus tereticornis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Myrtaceae	Eucalyptus	Eucalyptus tereticornis

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Nothofagaceae	Nothofagus	Nothofagus pumilio

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Nothofagaceae	Nothofagus	Nothofagus pumilio

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Nothofagaceae	Nothofagus	Nothofagus pumilio

Ref:

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

Ref:

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

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Acacia	Acacia mellifera

Ref:

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

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Santalaceae	Viscum	Viscum coloratum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Anacardiaceae	Rhus	Rhus chinensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Symphyopappus	Symphyopappus compressus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Chisocheton	Chisocheton macrophyllus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Myrtaceae	Melaleuca	Melaleuca leucadendra

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Ixora	Ixora coccinea

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Dipterocarpaceae	Vatica	Vatica cinerea

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Euonymus	Euonymus revolutus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rhizophoraceae	Ceriops	Ceriops tagal

Ref:

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Lupane triterpenoids

Molecular Properties

Total atom number	79
Heavy atom number	33
Bond count	37
Number of carbons	30
Minimal number of rings	5
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1.2
Alogp	6.48
Alogp2	42.02
Apol	85.8785
Bpol	52.2035
EccentricConnectivityIndexDescriptor	670
FmfDescriptor	0.6364
Fsp3	0.8667
FragmentComplexityDescriptor	5833.03
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	2643
Xlogp	8.8
ZagrebIndex	202
TopoPSA	54.37