Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009608

Phytochemical name: Flemichapparin A

Synonymous chemical names:
flemichapparin-a, Flemichapparin A, flemichapparin a

External chemical identifiers:
CID:CID_11110066, ZINC:ZINC000015216631

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Chemical structure information

SMILES:
O=C(c1cc(O)c2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1

InChI:
InChI=1S/C20H18O4/c1-20(2)11-10-14-18(23)15(12-17(22)19(14)24-20)16(21)9-8-13-6-4-3-5-7-13/h3-12,22-23H,1-2H3/b9-8+

InChIKey:
HZEJNIAQUFJSBF-CMDGGOBGSA-N

DeepSMILES:
O=CcccO)ccc6O))C=CCO6)C)C)))))))))/C=C/cccccc6

Functional groups:
c/C=C/C(c)=O, cO, cC=CC, 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: 1.867

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Chemical structure download