Summary

IMPPAT Phytochemical identifier: IMPHY008107

Phytochemical name: Flavaspidic acid

Synonymous chemical names:
flavaspidic acid

External chemical identifiers:
CID:8237, ChEMBL:CHEMBL291819

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Chemical structure information

SMILES:
CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)O

InChI:
InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3

InChIKey:
NHVQLOCTXSMKIX-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC)ccc6O))C=O)CCC)))))O

Functional groups:
CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(Cc2ccccc2)=CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCCCC2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 1.73

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Chemical structure download