Summary

IMPPAT Phytochemical identifier: IMPHY010898

Phytochemical name: Stipulin

Synonymous chemical names:
stipulin

External chemical identifiers:
CID:10069091, ChEMBL:CHEMBL1169874, SureChEMBL:SCHEMBL633709

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Chemical structure information

SMILES:
CC(=CCc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(cc2O)O)ccc1O)C

InChI:
InChI=1S/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b12-8+

InChIKey:
UENVXGIVHQSJHZ-XYOKQWHBSA-N

DeepSMILES:
CC=CCccc/C=C/C=O)cccCC=CC)C))))ccc6O)))O))))))))ccc6O)))))))))C

Functional groups:
CC=C(C)C, c/C=C/C(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.144

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Chemical structure download