Summary

IMPPAT Phytochemical identifier: IMPHY004615

Phytochemical name: Xenognosin A

Synonymous chemical names:
xenognosin a

External chemical identifiers:
CID:5281296, ChEMBL:CHEMBL1087026, ChEBI:10075, FDASRS:02F52L203E

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Chemical structure information

SMILES:
COc1cc(O)ccc1C/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+

InChIKey:
LOHIEGDVOARVPJ-NSCUHMNNSA-N

DeepSMILES:
COcccO)ccc6C/C=C/cccccc6))O

Functional groups:
c/C=C/C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)Cc1ccccc1

Scaffold Graph/Node level:
C1CCC(CCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Cinnamylphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamoyl phenols

NP-Likeness score: 0.999

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Chemical structure download