Summary
IMPPAT Phytochemical identifier: IMPHY003302
Phytochemical name: 1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one
Synonymous chemical names:aloinoside b
External chemical identifiers:CID:313324
Chemical structure information
SMILES:
OCC1OC(C(C(C1O)O)O)C1c2cc(COC3OC(C)C(C(C3O)O)O)cc(c2C(=O)c2c1cccc2O)OInChI:
InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3InChIKey:
BUPDVJFRVYWYEV-UHFFFAOYSA-NDeepSMILES:
OCCOCCCC6O))O))O))CcccCOCOCC)CCC6O))O))O)))))))ccc6C=O)cc%10cccc6O)))))))))OFunctional groups:
CO, COC, COC(C)OC, cC(c)=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(C2CCCCO2)c2cc(COC3CCCCO3)ccc21Scaffold Graph/Node level:
OC1C2CCCCC2C(C2CCCCO2)C2CC(COC3CCCCO3)CCC12Scaffold Graph level:
CC1C2CCCCC2C(C2CCCCC2)C2CC(CCC3CCCCC3)CCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Anthracenes
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Polycyclic aromatic polyketides
NP Classifier Class: Anthraquinones and anthrones
NP-Likeness score: 2.009
Chemical structure download