Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006368

Phytochemical name: Swietenocoumarin B

Synonymous chemical names:
swietenocoumarin b, Swietenocoumarin B

External chemical identifiers:
CID:CID_25751134, ZINC:ZINC000013311184, SureChEMBL:SCHEMBL16352046, MolPort-005-945-891

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Chemical structure information

SMILES:
COc1c2ccoc2c(c2c1ccc(=O)o2)CC=C(C)C

InChI:
InChI=1S/C17H16O4/c1-10(2)4-5-12-16-13(8-9-20-16)15(19-3)11-6-7-14(18)21-17(11)12/h4,6-9H,5H2,1-3H3

InChIKey:
UZXMLGUMBQQVME-UHFFFAOYSA-N

DeepSMILES:
COccccoc5ccc9ccc=O)o6))))))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.753

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Chemical structure download