Summary

IMPPAT Phytochemical identifier: IMPHY002878

Phytochemical name: Swietenocoumarin I

Synonymous chemical names:
swietenocoumarin i

External chemical identifiers:
CID:14259055

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Chemical structure information

SMILES:
C=CC(c1cc2cc(CC(C(O)(C)C)O)c(cc2oc1=O)OC)(C)C

InChI:
InChI=1S/C20H26O5/c1-7-19(2,3)14-9-12-8-13(10-17(21)20(4,5)23)15(24-6)11-16(12)25-18(14)22/h7-9,11,17,21,23H,1,10H2,2-6H3

InChIKey:
JMIHHZJRBXJKLS-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccCCCO)C)C))O)))ccc6oc%10=O)))))OC))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.672

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Chemical structure download