Summary

IMPPAT Phytochemical identifier: IMPHY000586

Phytochemical name: batatasin III

Synonymous chemical names:
batatasin iii

External chemical identifiers:
CID:10466989, ChEMBL:CHEMBL450788, ChEBI:174263, ZINC:ZINC000013340870, SureChEMBL:SCHEMBL11505373, MolPort-005-945-469

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Chemical structure information

SMILES:
COc1cc(CCc2cccc(c2)O)cc(c1)O

InChI:
InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3

InChIKey:
VYQXIUVIYICVCM-UHFFFAOYSA-N

DeepSMILES:
COcccCCcccccc6)O))))))))ccc6)O

Functional groups:
cO, cOC

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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: 0.602

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Chemical structure download