Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009629

Phytochemical name: Flemistrictin B

Synonymous chemical names:
flemistrictin b, Flemistrictin B

External chemical identifiers:
CID:CID_42607516

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Chemical structure information

SMILES:
O=C(c1ccc2c(c1O)CC(O2)C(O)(C)C)/C=C/c1ccccc1

InChI:
InChI=1S/C20H20O4/c1-20(2,23)18-12-15-17(24-18)11-9-14(19(15)22)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+

InChIKey:
VQIOSZCXCDBKPH-CSKARUKUSA-N

DeepSMILES:
O=Ccccccc6O))CCO5)CO)C)C)))))))))/C=C/cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)CCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCC2C1

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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: 1.68

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Chemical structure download