Q105222792

[object Object]
NameBisacurone
WikidataQ105222792
Mol. formulaC15H24O3
CAS registry number-
Mol. weight252.3498

Representations

Temporary LOTUS idLTS0007825
NameBisacurone
Canonical SMILESCC(C)=CC(=O)C[C@H](C)[C@@H]1C=C[C@](C)(O)[C@@H](O)C1
2D SMILESCC(C)=CC(=O)CC(C)C1C=CC(C)(O)C(O)C1
IUPAC name(6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
InChIInChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyQJOWFYQIUZMPRY-NEBZKDRISA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Curcuma  Curcuma xanthorrhiza Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Curcuma  Curcuma zedoaria Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Curcuma  Curcuma longa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Curcuma  Curcuma zedoaria Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsBisabolane sesquiterpenoids

Molecular Properties

Total atom number42
Heavy atom number18
Bond count18
Number of carbons15
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.39
Alogp2.07
Alogp24.3
Apol 44.809
Bpol 27.195
EccentricConnectivityIndexDescriptor 276
FmfDescriptor 0.3333
Fsp3 0.6667
FragmentComplexityDescriptor 1458.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber659
Xlogp 1.793
ZagrebIndex 88
TopoPSA 57.53