Summary

IMPPAT Phytochemical identifier: IMPHY008488

Phytochemical name: Isosaxalin

Synonymous chemical names:
isosaxalin

External chemical identifiers:
CID:511359

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Chemical structure information

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

InChI:
InChI=1S/C16H15ClO5/c1-16(2,17)11(18)8-21-15-13-10(5-6-20-13)7-9-3-4-12(19)22-14(9)15/h3-7,11,18H,8H2,1-2H3

InChIKey:
VNNTVHKCIBWHDR-UHFFFAOYSA-N

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

Functional groups:
CCl, 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: 1.507

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Chemical structure download