Summary

IMPPAT Phytochemical identifier: IMPHY012781

Phytochemical name: Celereoin

Synonymous chemical names:
celereoin

External chemical identifiers:
CID:5315768, ChEBI:174450

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2O)CC(O1)C(O)(C)C

InChI:
InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3

InChIKey:
WCBFKVBQHXJRCX-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6O))CCO5)CO)C)C

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC3

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: 2.438

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Chemical structure download