Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006376

Phytochemical name: Swietenocoumarin H

Synonymous chemical names:
swietenocoumarin h, Swietenocoumarin H

External chemical identifiers:
CID:CID_26211019, ZINC:ZINC000014719022

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Chemical structure information

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

InChI:
InChI=1S/C16H14O4/c1-16(2,18)7-5-12-14-11(6-8-19-14)9-10-3-4-13(17)20-15(10)12/h3-9,18H,1-2H3/b7-5+

InChIKey:
YCWBXVBPBPUAQF-FNORWQNLSA-N

DeepSMILES:
O=ccccco6)c/C=C/CO)C)C))))ccc6)cco5

Functional groups:
c=O, coc, c/C=C/C, 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: 1.568

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Chemical structure download