Summary

IMPPAT Phytochemical identifier: IMPHY012425

Phytochemical name: Saxalin

Synonymous chemical names:
saxalin

External chemical identifiers:
CID:182277

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2OCC(C(Cl)(C)C)O)cco1

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

InChIKey:
QPHPWCUVCZXUEP-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6OCCCCl)C)C))O)))))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

NP-Likeness score: 1.38

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Chemical structure download