Summary

IMPPAT Phytochemical identifier: IMPHY001787

Phytochemical name: 4-Methoxy-9,10-dihydrophenanthrene-2,7-diol

Synonymous chemical names:
coelonin

External chemical identifiers:
CID:11390848, ChEMBL:CHEMBL560627, ZINC:ZINC000014651078, MolPort-005-945-314

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Chemical structure information

SMILES:
COc1cc(O)cc2c1-c1ccc(cc1CC2)O

InChI:
InChI=1S/C15H14O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h4-8,16-17H,2-3H2,1H3

InChIKey:
OPPGAHUCKDKQJR-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6-cccccc6CC%10))))O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Hydrophenanthrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.48

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Chemical structure download