Summary

IMPPAT Phytochemical identifier: IMPHY003035

Phytochemical name: Paratocarpin B

Synonymous chemical names:
paratocarpin b

External chemical identifiers:
CID:42607541, ChEMBL:CHEMBL4059903, FDASRS:0536M66IHB

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Chemical structure information

SMILES:
CC(=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O)C

InChI:
InChI=1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+

InChIKey:
WRNYEZGVIHDIGH-YRNVUSSQSA-N

DeepSMILES:
CC=CCccc/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))ccc6O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCCC2C1

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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: 2.117

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Chemical structure download