Summary

IMPPAT Phytochemical identifier: IMPHY001791

Phytochemical name: Crotin

Synonymous chemical names:
crotin

External chemical identifiers:
CID:11473265, ChEMBL:CHEMBL181576, ZINC:ZINC000014557864, FDASRS:2DZ0T25OEG

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Chemical structure information

SMILES:
O=C(c1ccc2c(c1O)C=CC(O2)(C)C)CCc1ccc(c(c1)O)O

InChI:
InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3

InChIKey:
VPFUWHKTPYPNGT-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6O))C=CCO6)C)C)))))))))CCcccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)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: 1.809

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Chemical structure download