Summary

IMPPAT Phytochemical identifier: IMPHY002771

Phytochemical name: Coeloginin

Synonymous chemical names:
coeloginin

External chemical identifiers:
CID:14427337, ZINC:ZINC000015216539

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Chemical structure information

SMILES:
COc1c(OC)c(O)c2c3c1CCc1c3c(oc2=O)cc(c1)O

InChI:
InChI=1S/C17H14O6/c1-21-15-9-4-3-7-5-8(18)6-10-11(7)12(9)13(17(20)23-10)14(19)16(15)22-2/h5-6,18-19H,3-4H2,1-2H3

InChIKey:
PHSQBKCKZRQIDM-UHFFFAOYSA-N

DeepSMILES:
COccOC))cO)ccc6CCcc6coc%10=O)))ccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cccc3c2c2c(cccc12)CC3

Scaffold Graph/Node level:
OC1OC2CCCC3CCC4CCCC1C4C32

Scaffold Graph level:
CC1CC2CCCC3CCC4CCCC1C4C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.538

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Chemical structure download