Q105218799

[object Object]
Name5,6,10-trihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2h-phenanthren-9-one
WikidataQ105218799
Mol. formulaC20H26O4
CAS registry number-
Mol. weight330.4188

Representations

Temporary LOTUS idLTS0048648
Name5,6,10-trihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2h-phenanthren-9-one
Canonical SMILESCC(C)c1cc2c(c(O)c1O)C1(C)CCCC(C)(C)C1=C(O)C2=O
2D SMILESCC(C)c1cc2c(c(O)c1O)C1(C)CCCC(C)(C)C1=C(O)C2=O
IUPAC name5,6,10-trihydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9-hexahydrophenanthren-9-one
InChIInChI=1S/C20H26O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,21,23-24H,6-8H2,1-5H3
InChIKeyQDFALZMZLBCVCD-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CC=C3CCCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Premna  Premna serratifolia Wikidata logo
Ref:
Wikidata logo

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

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

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cupressaceae  Cryptomeria  Cryptomeria japonica 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Clerodendrum  Clerodendrum kaichianum Wikidata logo
Ref:
Wikidata logo

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsAbeoabietane diterpenoids

Molecular Properties

Total atom number50
Heavy atom number24
Bond count26
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.43
Alogp4.33
Alogp218.73
Apol 55.7446
Bpol 29.3814
EccentricConnectivityIndexDescriptor 347
FmfDescriptor 0.5833
Fsp3 0.55
FragmentComplexityDescriptor 2152.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 1
WienerPathNumber1093
Xlogp 5.668
ZagrebIndex 138
TopoPSA 77.76