Summary

IMPPAT Phytochemical identifier: IMPHY006055

Phytochemical name: Juncusol

Synonymous chemical names:
juncusol

External chemical identifiers:
CID:72740, ChEMBL:CHEMBL38650, ZINC:ZINC000001755832, FDASRS:6T481HU7OI, SureChEMBL:SCHEMBL10477036, MolPort-044-562-377

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Chemical structure information

SMILES:
C=Cc1c(C)c(O)cc2c1-c1ccc(c(c1CC2)C)O

InChI:
InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3

InChIKey:
XNVMKPYDOHZJLR-UHFFFAOYSA-N

DeepSMILES:
C=CccC)cO)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: 1.846

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Chemical structure download