Summary

IMPPAT Phytochemical identifier: IMPHY001230

Phytochemical name: Coriandrone C

Synonymous chemical names:
coriandrone c

External chemical identifiers:
CID:101995280, ChEBI:174270, ZINC:ZINC000013408191

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Chemical structure information

SMILES:
COc1c2c(=O)oc(cc2cc2c1cco2)CO

InChI:
InChI=1S/C13H10O5/c1-16-12-9-2-3-17-10(9)5-7-4-8(6-14)18-13(15)11(7)12/h2-5,14H,6H2,1H3

InChIKey:
KFOFBVHBCDBMPK-UHFFFAOYSA-N

DeepSMILES:
COccc=O)occc6ccc%10cco5))))))))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2cc3occc3cc12

Scaffold Graph/Node level:
OC1OCCC2CC3OCCC3CC21

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.468

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Chemical structure download