Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010851

Phytochemical name: 5,7-Dihydroxy-4-phenylcoumarin

Synonymous chemical names:
serratin, Serratin

External chemical identifiers:
CID:CID_5398649, ChEMBL:CHEMBL600635, ZINC:ZINC000006116679, SureChEMBL:SCHEMBL3787335, MolPort-000-649-354

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(=O)cc2c1ccccc1

InChI:
InChI=1S/C15H10O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-8,16-17H

InChIKey:
HUQKUJNSVHEHIH-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)oc=O)cc6cccccc6

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-NaToxAq-NA003738, MSBNK-NaToxAq-NA003365, MSBNK-NaToxAq-NA003737, MSBNK-NaToxAq-NA003736, MSBNK-NaToxAq-NA003735, MSBNK-NaToxAq-NA003368, MSBNK-NaToxAq-NA003367, MSBNK-NaToxAq-NA003366, MSBNK-NaToxAq-NA003364, MSBNK-NaToxAq-NA003734, MSBNK-NaToxAq-NA002992, MSBNK-NaToxAq-NA002991, MSBNK-NaToxAq-NA002990, MSBNK-NaToxAq-NA002989, MSBNK-NaToxAq-NA002605, MSBNK-NaToxAq-NA002604, MSBNK-NaToxAq-NA002603, MSBNK-NaToxAq-NA002602, MSBNK-NaToxAq-NA002601, MSBNK-NaToxAq-NA002993

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Neoflavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Neoflavonoids

NP-Likeness score: 0.923

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Chemical structure download