Summary

IMPPAT Phytochemical identifier: IMPHY001149

Phytochemical name: Agrimol D

Synonymous chemical names:
agrimol d

External chemical identifiers:
CID:102402554

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Chemical structure information

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

InChI:
InChI=1S/C35H42O12/c1-10-14(4)26(38)23-31(43)20(11-18-27(39)15(5)34(46-8)22(17(7)36)30(18)42)29(41)21(32(23)44)12-19-28(40)16(6)35(47-9)24(33(19)45)25(37)13(2)3/h13-14,39-45H,10-12H2,1-9H3

InChIKey:
IDKGXNVKGGQDOC-UHFFFAOYSA-N

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

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: 1.037

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Chemical structure download