Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004120

Phytochemical name: Danthron

Synonymous chemical names:
danthron, 1,8-dihydroxyanthraquinone, 1,8-dihydroxy anthraquinone

External chemical identifiers:
CID:CID_2950, ChEMBL:CHEMBL53418, ChEBI:CHEBI:3682, ZINC:ZINC000003860369, FDASRS:Z4XE6IBF3V, SureChEMBL:SCHEMBL83688, MolPort-000-564-798

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Chemical structure information

SMILES:
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O

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

InChIKey:
QBPFLULOKWLNNW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C=O)ccC6=O))cccc6O

Functional groups:
cO, cC(=O)c

Link to spectral information:
MSBNK-HBM4EU-HB003400, MSBNK-HBM4EU-HB003403, MSBNK-HBM4EU-HB003402, MSBNK-HBM4EU-HB003401, MSBNK-HBM4EU-HB003399, MSBNK-Fiocruz-FIO00293, MSBNK-Fiocruz-FIO00296, MSBNK-Fiocruz-FIO00295, MSBNK-Fiocruz-FIO00294, MSBNK-Fiocruz-FIO00292, MSBNK-HBM4EU-HB003398

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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: 0.816

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Chemical structure download