Q105132067

[object Object]
Name3,8,9-trihydroxy-6-methyl-3,4-dihydro-2h-anthracen-1-one
WikidataQ105132067
Mol. formulaC15H14O4
CAS registry number-
Mol. weight258.2698

Representations

Temporary LOTUS idLTS0088627
Name3,8,9-trihydroxy-6-methyl-3,4-dihydro-2h-anthracen-1-one
Canonical SMILESCc1cc(O)c2c(O)c3c(cc2c1)CC(O)CC3=O
2D SMILESCc1cc(O)c2c(O)c3c(cc2c1)CC(O)CC3=O
IUPAC name3,8,9-trihydroxy-6-methyl-1,2,3,4-tetrahydroanthracen-1-one
InChIInChI=1S/C15H14O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-4,10,16-17,19H,5-6H2,1H3
InChIKeyJNQGXIWEBUFDSA-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2cc3c(cc2c1)CCCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Senna  Senna singueana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Senna  Senna didymobotrya Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides|PolyketidesPolycyclic aromatic polyketides|NaphthalenesAngucyclines|Naphthoquinones

Molecular Properties

Total atom number33
Heavy atom number19
Bond count21
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.02
Alogp2.11
Alogp24.45
Apol 38.9431
Bpol 16.2629
EccentricConnectivityIndexDescriptor 267
FmfDescriptor 0.7368
Fsp3 0.2667
FragmentComplexityDescriptor 883.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber620
Xlogp 1.794
ZagrebIndex 106
TopoPSA 77.76