LOTUS: Natural Products Online

Q105180152

[object Object]

Name	1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one
Wikidata	Q105180152
Mol. formula	C30H50O2
CAS registry number	-
Mol. weight	442.7179

Representations

Temporary LOTUS id	LTS0098475
Name	1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-one
Canonical SMILES	CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C
2D SMILES	CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C
IUPAC name	1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one
InChI	InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3
InChIKey	NJICGAVMYWKCMW-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CCC2C(C1)CCC3C4CCCC4CCC23

Organism taxonomy

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Velloziaceae	Barbacenia	Barbacenia brasiliensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Dipterocarpaceae	Dipterocarpus	Dipterocarpus hispidus

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Dysoxylum	Dysoxylum malabaricum

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rosaceae	Prunus	Prunus yedoensis

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Dammarane and Protostane triterpenoids

Molecular Properties

Total atom number	82
Heavy atom number	32
Bond count	35
Number of carbons	30
Minimal number of rings	4
Maximal number of rings	10

Molecular Descriptors

NP-likeness score	1.22
Alogp	6.92
Alogp2	47.88
Apol	87.7436
Bpol	55.6183
EccentricConnectivityIndexDescriptor	763
FmfDescriptor	0.5313
Fsp3	0.9
FragmentComplexityDescriptor	6233.02
PetitjeanNumber	0.4667
LipinskiRuleOf5Failures	1
WienerPathNumber	2716
Xlogp	9.23
ZagrebIndex	188
TopoPSA	37.3