Summary

IMPPAT Phytochemical identifier: IMPHY002673

Phytochemical name: Aloe-emodin-glucoside

Synonymous chemical names:
aloe-emodin-8-mono-beta-d-glucoside

External chemical identifiers:
CID:147295, ZINC:ZINC000031430412

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2c(C3=O)c(O)ccc2)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
ASQHVCDULHERIH-JNHRPPPUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCcccO)ccc6)C=O)ccC6=O))cO)ccc6))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

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

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

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

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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: 1.775

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Chemical structure download