Summary

IMPPAT Phytochemical identifier: IMPHY006351

Phytochemical name: 3,6-Dimethoxy-4-phenanthrenol

Synonymous chemical names:
thebaol

External chemical identifiers:
CID:617472, ChEBI:174353, ZINC:ZINC000014651125

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Chemical structure information

SMILES:
COc1ccc2c(c1)c1c(cc2)ccc(c1O)OC

InChI:
InChI=1S/C16H14O3/c1-18-12-7-5-10-3-4-11-6-8-14(19-2)16(17)15(11)13(10)9-12/h3-9,17H,1-2H3

InChIKey:
GKDSKCYMUUXQLA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)cccc6))cccc6O))OC

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1ccccc12

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: Phenanthrols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 0.494

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Chemical structure download