Summary

IMPPAT Phytochemical identifier: IMPHY000793

Phytochemical name: Swietenocoumarin F

Synonymous chemical names:
swietenocoumarin f

External chemical identifiers:
CID:45360314, MolPort-005-945-888

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Chemical structure information

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

InChI:
InChI=1S/C17H18O6/c1-17(2,20)12(18)8-11-15-10(6-7-22-15)14(21-3)9-4-5-13(19)23-16(9)11/h4-7,12,18,20H,8H2,1-3H3

InChIKey:
CRAONLIHLOSKGE-UHFFFAOYSA-N

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

Functional groups:
CO, c=O, cOC, coc

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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: 1.644

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Chemical structure download