Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009631

Phytochemical name: Flemistrictin D

Synonymous chemical names:
flemistrictin d, Flemistrictin D

External chemical identifiers:
CID:CID_42607712, ZINC:ZINC000015216714

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Chemical structure information

SMILES:
COc1c(C(=O)CCc2ccccc2)c(O)c2c(c1O)OC(C=C2)(C)C

InChI:
InChI=1S/C21H22O5/c1-21(2)12-11-14-17(23)16(20(25-3)18(24)19(14)26-21)15(22)10-9-13-7-5-4-6-8-13/h4-8,11-12,23-24H,9-10H2,1-3H3

InChIKey:
LJNJHJBBLPMBSN-UHFFFAOYSA-N

DeepSMILES:
COccC=O)CCcccccc6)))))))))cO)ccc6O))OCC=C6))C)C

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

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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: 1.935

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Chemical structure download