Summary

IMPPAT Phytochemical identifier: IMPHY000642

Phytochemical name: 5-Ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol

Synonymous chemical names:
effusol

External chemical identifiers:
CID:100801, ChEMBL:CHEMBL205119, ZINC:ZINC000001588038, FDASRS:S436Y000RU, SureChEMBL:SCHEMBL23268430, MolPort-042-624-482

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Chemical structure information

SMILES:
C=Cc1cc(O)cc2c1-c1ccc(c(c1CC2)C)O

InChI:
InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3

InChIKey:
GEXAPRXWKRZPCK-UHFFFAOYSA-N

DeepSMILES:
C=CcccO)ccc6-cccccc6CC%10)))C))O

Functional groups:
cC=C, cO

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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: 1.876

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Chemical structure download