Summary

IMPPAT Phytochemical identifier: IMPHY000863

Phytochemical name: Glyinflanin B

Synonymous chemical names:
glyinflanin b

External chemical identifiers:
CID:480799, ChEMBL:CHEMBL2437374

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Chemical structure information

SMILES:
Oc1ccc(cc1)C(=O)CC(=O)c1cc2C=CC(Oc2cc1O)(C)C

InChI:
InChI=1S/C20H18O5/c1-20(2)8-7-13-9-15(18(24)11-19(13)25-20)17(23)10-16(22)12-3-5-14(21)6-4-12/h3-9,11,21,24H,10H2,1-2H3

InChIKey:
KXBWVUQZNQMUBZ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))C=O)CC=O)cccC=CCOc6cc%10O)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC(=O)c1ccc2c(c1)C=CCO2)c1ccccc1

Scaffold Graph/Node level:
OC(CC(O)C1CCC2OCCCC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC(C)C1CCC2CCCCC2C1)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: 1.468

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Chemical structure download