Summary

IMPPAT Phytochemical identifier: IMPHY006636

Phytochemical name: Swietenocoumarin C

Synonymous chemical names:
swietenocoumarin c

External chemical identifiers:
CID:71439314

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(CC1OC1(C)C)c1c(c2)cco1

InChI:
InChI=1S/C16H14O4/c1-16(2)12(20-16)8-11-14-10(5-6-18-14)7-9-3-4-13(17)19-15(9)11/h3-7,12H,8H2,1-2H3

InChIKey:
AVWKADSPKOONAC-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cCCOC3C)C)))))ccc6)cco5

Functional groups:
CC1OC1(C)C, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3c(CC3CO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3C(CC3CO3)C2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3C(CC3CC3)C2C1

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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: 1.718

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Chemical structure download