Summary
SMILES: OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1InChI: InChI=1S/C20H18O9/c21-6-11-16(25)18(27)19(28)20(29-11)13-10(22)5-9-12(17(13)26)15(24)8-4-2-1-3-7(8)14(9)23/h1-5,11,16,18-22,25-28H,6H2/t11-,16-,18+,19-,20?/m1/s1InChIKey: WTHXGIAKMIQVNJ-YFKYUTKVSA-N
DeepSMILES: OC[C@H]OC[C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)ccC6=O))cccc6
Scaffold Graph/Node/Bond level: O=C1c2ccccc2C(=O)c2cc(C3CCCCO3)ccc21
Scaffold Graph/Node level: OC1C2CCCCC2C(O)C2CC(C3CCCCO3)CCC12
Scaffold Graph level: CC1C2CCCCC2C(C)C2CC(C3CCCCC3)CCC12
Functional groups: CO; COC; cC(c)=O; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: BenzenoidsClassyFire Class: Anthracenes
ClassyFire Subclass: Anthraquinones
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Polycyclic aromatic polyketides
NP Classifier Class: Anthraquinones and anthrones
Synonymous chemical names:rubianin
External chemical identifiers:CID:90477758
Chemical structure download