Q104397237

[object Object]
Name1-hydroxy-2-[(2s)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5h-phenanthrene-3,4-dione
WikidataQ104397237
Mol. formulaC19H22O4
CAS registry number-
Mol. weight314.3763

Representations

Temporary LOTUS idLTS0105767
Name1-hydroxy-2-[(2s)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5h-phenanthrene-3,4-dione
Canonical SMILESC[C@H](CO)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
2D SMILESCC(CO)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
IUPAC name1-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione
InChIInChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyLGZFJHSOBYVDLA-SNVBAGLBSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1cc2c(c3c1C=CCC3)CCCC2

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
PolyketidesNaphthalenesNaphthoquinones

Molecular Properties

Total atom number45
Heavy atom number23
Bond count25
Number of carbons19
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.46
Alogp3.01
Alogp29.08
Apol 51.3174
Bpol 25.9666
EccentricConnectivityIndexDescriptor 367
FmfDescriptor 0.6087
Fsp3 0.4737
FragmentComplexityDescriptor 1703.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1042
Xlogp 3.332
ZagrebIndex 128
TopoPSA 74.6