Summary

IMPPAT Phytochemical identifier: IMPHY007260

Phytochemical name: 1,4-Dihydroxyanthraquinone

Synonymous chemical names:
quinizarin, quinizarine

External chemical identifiers:
CID:6688, ChEMBL:CHEMBL17594, ChEBI:37487, ZINC:ZINC000003847495, FDASRS:8S496ZV3CS, SureChEMBL:SCHEMBL160038, MolPort-000-645-297

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Chemical structure information

SMILES:
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O

InChI:
InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H

InChIKey:
GUEIZVNYDFNHJU-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C=O)cccccc6C%10=O)))))))))))O

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: 0.639

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Chemical structure download