Summary

IMPPAT Phytochemical identifier: IMPHY004820

Phytochemical name: Coelogin

Synonymous chemical names:
coelogin

External chemical identifiers:
CID:442697, ChEBI:3806

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Chemical structure information

SMILES:
COc1c(O)c2COc3c4-c2c(c1OC)CCc4cc(c3)O

InChI:
InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3

InChIKey:
QLYYIQVXUQYKGV-UHFFFAOYSA-N

DeepSMILES:
COccO)cCOcc-c6cc%10OC)))CCc6ccc%10)O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)COc1cccc(c1-3)CC2

Scaffold Graph/Node level:
C1CC2CCC3CCCC4OCC(C1)C2C34

Scaffold Graph level:
C1CC2CCC3CCCC4CCC(C1)C2C34

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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: 1.865

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Chemical structure download