Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001430

Phytochemical name: Physcion

Synonymous chemical names:
1,8-dihydroxy-3-methyl 6-methoxyanthraquinone (physcion), physcion

External chemical identifiers:
CID:CID_10639, ChEMBL:CHEMBL42624, ChEBI:CHEBI:38167, ZINC:ZINC000003978794, FDASRS:H6PT94IV61, SureChEMBL:SCHEMBL486155, MolPort-000-165-355

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:
InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3

InChIKey:
FFWOKTFYGVYKIR-UHFFFAOYSA-N

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

Functional groups:
cOC, cO, cC(=O)c

Link to spectral information:
MSBNK-HBM4EU-HB003807, MSBNK-HBM4EU-HB003806, MSBNK-HBM4EU-HB003808, MSBNK-HBM4EU-HB003805, MSBNK-HBM4EU-HB003804, MSBNK-HBM4EU-HB003803, MSBNK-HBM4EU-HB003325, MSBNK-HBM4EU-HB003327, MSBNK-HBM4EU-HB003326, MSBNK-HBM4EU-HB003324, MSBNK-HBM4EU-HB003323, MSBNK-HBM4EU-HB003328

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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: 0.921

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Chemical structure download