Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015556

Phytochemical name: 1-Hydroxyanthraquinone

Synonymous chemical names:
α-hydroxy anthraquinone

External chemical identifiers:
CID:CID_8512, ChEMBL:CHEMBL501834, ChEBI:CHEBI:28877, ZINC:ZINC000003875850, FDASRS:LFU129OE9H, SureChEMBL:SCHEMBL145303, MolPort-002-132-411

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Chemical structure information

SMILES:
Oc1cccc2c1C(=O)c1ccccc1C2=O

InChI:
InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H

InChIKey:
BTLXPCBPYBNQNR-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C=O)cccccc6C%10=O

Functional groups:
cO, cC(=O)c

Link to spectral information:
MSBNK-UFZ-UA002505, MSBNK-UFZ-UA002503, MSBNK-UFZ-UA002501, MSBNK-CASMI_2016-SM828451, MSBNK-UFZ-UA002502

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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: 0.809

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Chemical structure download