Summary

IMPPAT Phytochemical identifier: IMPHY008568

Phytochemical name: Flemingin A

Synonymous chemical names:
flemingin a

External chemical identifiers:
CID:15559270, ChEMBL:CHEMBL3338396

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Chemical structure information

SMILES:
CC(=CCCC1(C)C=Cc2c(O1)c(O)cc(c2O)C(=O)/C=C/c1ccccc1O)C

InChI:
InChI=1S/C25H26O5/c1-16(2)7-6-13-25(3)14-12-18-23(29)19(15-22(28)24(18)30-25)21(27)11-10-17-8-4-5-9-20(17)26/h4-5,7-12,14-15,26,28-29H,6,13H2,1-3H3/b11-10+

InChIKey:
TWPVTOUKFXVBKI-ZHACJKMWSA-N

DeepSMILES:
CC=CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/cccccc6O)))))))))))))))))))))C

Functional groups:
CC=C(C)C, c/C=C/C(c)=O, cC=CC, cO, 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: 2.303

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Chemical structure download