Summary

IMPPAT Phytochemical identifier: IMPHY001173

Phytochemical name: Coriandrone E

Synonymous chemical names:
coriandrone e

External chemical identifiers:
CID:101995282, ChEBI:172489, ZINC:ZINC000013408247

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Chemical structure information

SMILES:
COc1c2C(=O)O[C@H]([C@@H](c2cc2c1cco2)O)C

InChI:
InChI=1S/C13H12O5/c1-6-11(14)8-5-9-7(3-4-17-9)12(16-2)10(8)13(15)18-6/h3-6,11,14H,1-2H3/t6-,11-/m0/s1

InChIKey:
FDLXWTAXBWPMFB-KGFZYKRKSA-N

DeepSMILES:
COccC=O)O[C@H][C@@H]c6ccc%10cco5)))))))O))C

Functional groups:
CO, cC(=O)OC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2cc3occc3cc21

Scaffold Graph/Node level:
OC1OCCC2CC3OCCC3CC21

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 2.039

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Chemical structure download