Summary

IMPPAT Phytochemical identifier: IMPHY003365

Phytochemical name: Lunularin

Synonymous chemical names:
lunularin

External chemical identifiers:
CID:181511, ChEMBL:CHEMBL445252, ChEBI:6568, ZINC:ZINC000000899157, SureChEMBL:SCHEMBL717118, MolPort-046-069-301

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Chemical structure information

SMILES:
Oc1ccc(cc1)CCc1cccc(c1)O

InChI:
InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2

InChIKey:
ILEYXPCRQKRNIJ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCcccccc6)O

Functional groups:
cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 0.457

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Chemical structure download