Q105011419

[object Object]
Name1,2-dihydroxy-3-methoxy-4-methylanthracene-9,10-dione
WikidataQ105011419
Mol. formulaC16H12O5
CAS registry number-
Mol. weight284.2641

Representations

Temporary LOTUS idLTS0266530
Name1,2-dihydroxy-3-methoxy-4-methylanthracene-9,10-dione
Canonical SMILESCOc1c(C)c2c(c(O)c1O)C(=O)c1ccccc1C2=O
2D SMILESCOc1c(C)c2c(c(O)c1O)C(=O)c1ccccc1C2=O
IUPAC name1,2-dihydroxy-3-methoxy-4-methyl-9,10-dihydroanthracene-9,10-dione
InChIInChI=1S/C16H12O5/c1-7-10-11(14(19)15(20)16(7)21-2)13(18)9-6-4-3-5-8(9)12(10)17/h3-6,19-20H,1-2H3
InChIKeyGLXSJZXLVBMOIO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)Cc3ccccc3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Ophiorrhiza  Ophiorrhiza pumila Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Rubia  Rubia wallichiana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesPolycyclic aromatic polyketidesAnthraquinones and anthrones

Molecular Properties

Total atom number33
Heavy atom number21
Bond count23
Number of carbons16
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.04
Alogp2.74
Alogp27.53
Apol 40.1715
Bpol 16.9505
EccentricConnectivityIndexDescriptor 304
FmfDescriptor 0.6667
Fsp3 0.125
FragmentComplexityDescriptor 805.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber780
Xlogp 2.598
ZagrebIndex 116
TopoPSA 83.83