Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002102

Phytochemical name: Chrysophanol

Synonymous chemical names:
chrysophanol, archinin(chrysophanic acid), 1,8-dihydroxy-3 methylanthraquinone, chrysophanic-acid, chrysophanic acid, 1,8-dihydroxy-3-methylanthraquinone

External chemical identifiers:
CID:CID_10208, ChEMBL:CHEMBL41092, ChEBI:CHEBI:3687, ZINC:ZINC000003861630, FDASRS:N1ST8V8RR2, SureChEMBL:SCHEMBL308131, MolPort-000-165-353

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Chemical structure information

SMILES:
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

InChI:
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3

InChIKey:
LQGUBLBATBMXHT-UHFFFAOYSA-N

DeepSMILES:
CcccO)ccc6)C=O)ccC6=O))cO)ccc6

Functional groups:
cO, cC(=O)c

Link to spectral information:
MSBNK-Washington_State_Univ-BML80948, MSBNK-Washington_State_Univ-BML80947, MSBNK-Washington_State_Univ-BML80946, MSBNK-Washington_State_Univ-BML80945, MSBNK-Washington_State_Univ-BML01172, MSBNK-Washington_State_Univ-BML01163, MSBNK-Washington_State_Univ-BML01181, MSBNK-Washington_State_Univ-BML01120, MSBNK-HBM4EU-HB003770, MSBNK-HBM4EU-HB003769, MSBNK-HBM4EU-HB003768, MSBNK-HBM4EU-HB003767, MSBNK-HBM4EU-HB003766, MSBNK-Washington_State_Univ-BML01132

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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: 1.035

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Chemical structure download