Summary

IMPPAT Phytochemical identifier: IMPHY005011

Phytochemical name: Aloe-emodin-8-O-beta-D-glucopyranoside

Synonymous chemical names:
aloe-emodin-8-glycoside, aloe-emodin-8-o-beta-d-glucopyranoside

External chemical identifiers:
CID:5317644, ChEMBL:CHEMBL454428, ZINC:ZINC000033831430, MolPort-039-338-462

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1

InChIKey:
KIZBWUUJNJEYCM-JNHRPPPUSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6C=O)ccC6=O))cccc6O)))CO))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(c)=O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 2.003

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Chemical structure download