Summary

IMPPAT Phytochemical identifier: IMPHY002002

Phytochemical name: Rheinanthrone

Synonymous chemical names:
rhein anthrone

External chemical identifiers:
CID:119396, ChEMBL:CHEMBL421615, ChEBI:174546, ZINC:ZINC000001636654, FDASRS:0YQK3WBH32, SureChEMBL:SCHEMBL12774642

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Chemical structure information

SMILES:
Oc1cc(cc2c1C(=O)c1c(C2)cccc1O)C(=O)O

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

InChIKey:
OZFQHULMMDWMIV-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C=O)ccC6)cccc6O)))))))))))C=O)O

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

ClassyFire Subclass: Anthracenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.076

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Chemical structure download