Summary

IMPPAT Phytochemical identifier: IMPHY004863

Phytochemical name: Agrimol C

Synonymous chemical names:
agrimol c

External chemical identifiers:
CID:442900, ChEBI:2516, ZINC:ZINC000004098828

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Chemical structure information

SMILES:
CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC)O

InChI:
InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3

InChIKey:
PFWJPXGNICZIQB-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)CCC)))))OC))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Oligomeric phloroglucinols (phlorotannins)

NP-Likeness score: 0.679

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Chemical structure download