Summary

IMPPAT Phytochemical identifier: IMPHY005759

Phytochemical name: Xanthopurpurin

Synonymous chemical names:
1,3-dihydroxyanthraquinone, purpuroxanthin(xanthopurpurin), xanthopurpurin

External chemical identifiers:
CID:196978, ChEMBL:CHEMBL372711, ChEBI:37502, ZINC:ZINC000013481200, FDASRS:9RBB2G1GQB, SureChEMBL:SCHEMBL1426707, MolPort-005-937-033

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1

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

InChIKey:
WPWWKBNOXTZDQJ-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)C=O)ccC6=O))cccc6

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: 1.217

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Chemical structure download