Summary

IMPPAT Phytochemical identifier: IMPHY002157

Phytochemical name: Rhein

Synonymous chemical names:
1,8-dihydroxy-3-carboxyanthraquinone, rhein, rhein (1,8-dihydroxyanthraquinone-3-carboxylic acid)

External chemical identifiers:
CID:10168, ChEMBL:CHEMBL418068, ChEBI:8825, ZINC:ZINC000004098704, FDASRS:YM64C2P6UX, SureChEMBL:SCHEMBL25253, MolPort-001-742-586

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Chemical structure information

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

InChI:
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

InChIKey:
FCDLCPWAQCPTKC-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C=O)ccC6=O))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=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: Anthracenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.057

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Chemical structure download