Q105270269

[object Object]
Name5-hydroxy-3-isopropyl-6,6,11-trimethyltricyclo[7.4.1.0⁵,¹⁴]tetradeca-1(13),2,9(14),11-tetraen-4-one
WikidataQ105270269
Mol. formulaC20H26O2
CAS registry number-
Mol. weight298.42

Representations

Temporary LOTUS idLTS0173221
Name5-hydroxy-3-isopropyl-6,6,11-trimethyltricyclo[7.4.1.0⁵,¹⁴]tetradeca-1(13),2,9(14),11-tetraen-4-one
Canonical SMILESCC1=CC=C2C=C(C(C)C)C(=O)C3(O)C2=C(CCC3(C)C)C1
2D SMILESCC1=CC=C2C=C(C(C)C)C(=O)C3(O)C2=C(CCC3(C)C)C1
IUPAC name5-hydroxy-6,6,11-trimethyl-3-(propan-2-yl)tricyclo[7.4.1.0⁵,¹⁴]tetradeca-1(13),2,9(14),11-tetraen-4-one
InChIInChI=1S/C20H26O2/c1-12(2)16-11-14-7-6-13(3)10-15-8-9-19(4,5)20(22,17(14)15)18(16)21/h6-7,11-12,22H,8-10H2,1-5H3
InChIKeyUDAMKGHKZTVCKK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC=1C=C2C=CCC3C2=C(CC1)CCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia prionitis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia candidissima Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|DiterpenoidsIcetexane diterpenoids|Abeoabietane diterpenoids

Molecular Properties

Total atom number48
Heavy atom number22
Bond count24
Number of carbons20
Minimal number of rings3
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.57
Alogp4.16
Alogp217.3
Apol 54.1406
Bpol 29.3814
EccentricConnectivityIndexDescriptor 290
FmfDescriptor 0.6364
Fsp3 0.55
FragmentComplexityDescriptor 2038.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber845
Xlogp 3.494
ZagrebIndex 126
TopoPSA 37.3