Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007632

Phytochemical name: (e)-1-(8-Hydroxy-2,2-dimethylchroman-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Synonymous chemical names:
crotmadine

External chemical identifiers:
CID:CID_6442991, ZINC:ZINC000005762352, SureChEMBL:SCHEMBL15620335

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1CCC(O2)(C)C)O

InChI:
InChI=1S/C20H20O4/c1-20(2)12-11-16-15(8-10-18(23)19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+

InChIKey:
IHXFKGYLEMDOHV-WEVVVXLNSA-N

DeepSMILES:
Occcccc6))/C=C/C=O)cccccc6CCCO6)C)C))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cccc2c1CCCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCC2OCCCC21

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC2CCCCC21

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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: 1.19

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Chemical structure download