Summary

IMPPAT Phytochemical identifier: IMPHY009114

Phytochemical name: Shinflavanone

Synonymous chemical names:
shinflavanone

External chemical identifiers:
CID:197678, ChEMBL:CHEMBL590635, ChEBI:175117, SureChEMBL:SCHEMBL14100974

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C)C

InChI:
InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1

InChIKey:
NEIURIYDQMKXIG-QHCPKHFHSA-N

DeepSMILES:
CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cC=CCOc6cc%10))))C)C)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.57

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Chemical structure download