Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012547

Phytochemical name: Braylin

Synonymous chemical names:
braylin, 6-methoxyseselin

External chemical identifiers:
CID:CID_618370, ChEMBL:CHEMBL529210, ZINC:ZINC000013379108, MolPort-035-705-768

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2

InChI:
InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3

InChIKey:
UOFNVZWWIXXTMZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc=O)oc6cc%10OCC)C)C=C6

Functional groups:
cOC, c=O, coc, cC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)C=CCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.277

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Chemical structure download