Summary

IMPPAT Phytochemical identifier: IMPHY006133

Phytochemical name: 1,4,5-Trihydroxyanthraquinone

Synonymous chemical names:
1,4,5-trihydroxyanthraquinone

External chemical identifiers:
CID:76295, ChEMBL:CHEMBL363594, ChEBI:37490, ZINC:ZINC000004783234, SureChEMBL:SCHEMBL3198327

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Chemical structure information

SMILES:
Oc1cccc2c1C(=O)c1c(C2=O)c(O)ccc1O

InChI:
InChI=1S/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H

InChIKey:
PRKNCOCERFKSLP-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C=O)ccC6=O))cO)ccc6O

Functional groups:
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: 0.958

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Chemical structure download