Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006370

Phytochemical name: Swietenocoumarin E

Synonymous chemical names:
swietenocoumarin e, Swietenocoumarin E

External chemical identifiers:
CID:CID_57509410

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Chemical structure information

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

InChI:
InChI=1S/C16H16O5/c1-16(2,19)12(17)8-11-14-10(5-6-20-14)7-9-3-4-13(18)21-15(9)11/h3-7,12,17,19H,8H2,1-2H3

InChIKey:
MNHMQMCKMMXJMO-UHFFFAOYSA-N

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

Functional groups:
c=O, coc, CO

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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: 1.545

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Chemical structure download