Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015518

Phytochemical name: Aloe emodin anthrone

Synonymous chemical names:
aloe-emodin anthrone

External chemical identifiers:
CID:CID_122840, ChEMBL:CHEMBL415019, ChEBI:CHEBI:80709, ZINC:ZINC000001636652, FDASRS:J1GP8V92MP, SureChEMBL:SCHEMBL12774916

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Chemical structure information

SMILES:
OCc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O

InChI:
InChI=1S/C15H12O4/c16-7-8-4-10-6-9-2-1-3-11(17)13(9)15(19)14(10)12(18)5-8/h1-5,16-18H,6-7H2

InChIKey:
AVZIASIVCYCZND-UHFFFAOYSA-N

DeepSMILES:
OCcccCcccccc6C=O)c%10cc%14)O)))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2Cc2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2CC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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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: 1.305

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Chemical structure download