Summary

IMPPAT Phytochemical identifier: IMPHY000333

Phytochemical name: Aloe emodin

Synonymous chemical names:
1,8-dihydroxy-3-hydroxymethylantrhaquinone, aloe emodin, aloe-emodin, aloe-emodin dianthrone diglucoside i, aloeemodin

External chemical identifiers:
CID:10207, ChEMBL:CHEMBL40275, ChEBI:2607, ZINC:ZINC000004098644, FDASRS:C8IYT9CR7C, SureChEMBL:SCHEMBL309756, MolPort-003-931-716

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Chemical structure information

SMILES:
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

InChI:
InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

InChIKey:
YDQWDHRMZQUTBA-UHFFFAOYSA-N

DeepSMILES:
OCcccO)ccc6)C=O)ccC6=O))cO)ccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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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: 1.356

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Chemical structure download