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

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Chemical structure information

SMILES:
OCC1OC(C(C(C1O)O)O)C1c2cc(COC3OC(C)C(C(C3O)O)O)cc(c2C(=O)c2c1cccc2O)O

InChI:
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,7-8H2,1H3

InChIKey:
BUPDVJFRVYWYEV-UHFFFAOYSA-N

DeepSMILES:
OCCOCCCC6O))O))O))CcccCOCOCC)CCC6O))O))O)))))))ccc6C=O)cc%10cccc6O)))))))))O

Functional groups:
CO, COC, COC(C)OC, cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(C2CCCCO2)c2cc(COC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(C2CCCCO2)C2CC(COC3CCCCO3)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C2CCCCC2)C2CC(CCC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 2.009

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Chemical structure download