Summary

IMPPAT Phytochemical identifier: IMPHY007315

Phytochemical name: Emodin-8-glucoside

Synonymous chemical names:
emodin 8-glucoside, emodin glucoside

External chemical identifiers:
CID:99649, ChEMBL:CHEMBL464360, ChEBI:4783, ZINC:ZINC000004098672, FDASRS:YY0Q8Q1T3H, SureChEMBL:SCHEMBL4740021, MolPort-019-937-427

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1

InChIKey:
HSWIRQIYASIOBE-JNHRPPPUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6C=O)ccC6=O))cccc6O)))C)))))))))))))[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: 2.087

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Chemical structure download