Q105032776

[object Object]
Name1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione
WikidataQ105032776
Mol. formulaC35H28O11
CAS registry number-
Mol. weight624.5916

Representations

Temporary LOTUS idLTS0031421
Name1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-10'h-[1,2'-bianthracene]-9,9',10-trione
Canonical SMILESCc1cc(O)c2c(c1)C(C1OCC(O)C(O)C1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O
2D SMILESCc1cc(O)c2c(c1)C(C1OCC(O)C(O)C1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O
IUPAC name1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-(3,4,5-trihydroxyoxan-2-yl)-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10-trione
InChIInChI=1S/C35H28O11/c1-12-8-17-23(35-34(45)31(42)21(39)11-46-35)14-6-7-16(29(40)26(14)32(43)25(17)19(37)9-12)22-13(2)10-20(38)27-28(22)30(41)15-4-3-5-18(36)24(15)33(27)44/h3-10,21,23,31,34-40,42,45H,11H2,1-2H3
InChIKeyHRQJSMLTAPMJAN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)Cc3ccc(cc3C2)-c4cccc5c4Cc6ccccc6C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asphodelaceae  Asphodelus  Asphodelus ramosus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesPolycyclic aromatic polyketidesAnthraquinones and anthrones

Molecular Properties

Total atom number74
Heavy atom number46
Bond count52
Number of carbons35
Minimal number of rings7
Maximal number of rings13

Molecular Descriptors

NP-likeness score 1.04
Alogp3.6
Alogp212.93
Apol 89.0922
Bpol 35.3998
EccentricConnectivityIndexDescriptor 1268
FmfDescriptor 0.7391
Fsp3 0.2286
FragmentComplexityDescriptor 4330.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6779
Xlogp 3.855
ZagrebIndex 268
TopoPSA 202.05