Q27103165

[object Object]
NameInokosterone
WikidataQ27103165
Mol. formulaC27H44O7
CAS registry number-
Mol. weight480.6351

Representations

Temporary LOTUS idLTS0097815
NameInokosterone
Canonical SMILESC[C@@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
2D SMILESCC(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
IUPAC name(1S,3aS,5aR,7R,8S,9aR,9bR,11aR)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one
InChIInChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
InChIKeyJQNVCUBPURTQPQ-GYVHUXHASA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCC3CCC2C4CCCCC4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Gagea  Gagea serotina Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Rhaponticum  Rhaponticum carthamoides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polypodiaceae  Polypodium  Polypodium vulgare Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Polypodiaceae  Polypodium  Polypodium virginianum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polypodiaceae  Polypodium  Polypodium vulgare Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Polypodiaceae  Polypodium  Polypodium virginianum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polypodiaceae  Polypodium  Polypodium virginianum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Polypodiaceae  Polypodium  Polypodium vulgare Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Cnidaria  Zoanthidae  Zoanthus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsEcdysteroids

Molecular Properties

Total atom number78
Heavy atom number34
Bond count37
Number of carbons27
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.4
Alogp1.19
Alogp21.42
Apol 82.4729
Bpol 49.0591
EccentricConnectivityIndexDescriptor 854
FmfDescriptor 0.5
Fsp3 0.8889
FragmentComplexityDescriptor 5439.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3199
Xlogp 0.827
ZagrebIndex 196
TopoPSA 138.45