Summary

IMPPAT Phytochemical identifier: IMPHY004473

Phytochemical name: Cassiachromone

Synonymous chemical names:
cassiachromone

External chemical identifiers:
CID:5319500, ChEMBL:CHEMBL457049, ChEBI:168073, ZINC:ZINC000012153650, SureChEMBL:SCHEMBL6925761, MolPort-001-741-973

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Chemical structure information

SMILES:
CC(=O)Cc1cc(O)cc2c1c(=O)cc(o2)C

InChI:
InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3

InChIKey:
YMCXDPKFRCHLPK-UHFFFAOYSA-N

DeepSMILES:
CC=O)CcccO)ccc6c=O)cco6)C

Functional groups:
CC(C)=O, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccccc12

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.736

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Chemical structure download