Summary

IMPPAT Phytochemical identifier: IMPHY000225

Phytochemical name: Agrimol E

Synonymous chemical names:
agrimol e

External chemical identifiers:
CID:102154461

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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)OC)O)C

InChI:
InChI=1S/C33H38O12/c1-9-12(2)24(36)23-30(42)19(10-17-25(37)13(3)32(44-7)21(15(5)34)28(17)40)27(39)20(31(23)43)11-18-26(38)14(4)33(45-8)22(16(6)35)29(18)41/h12,37-43H,9-11H2,1-8H3

InChIKey:
UNKYSWLTRWUILS-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCccO)cC)ccc6O))C=O)C)))OC)))))))ccc6O))CccO)cC)ccc6O))C=O)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: Dimeric phloroglucinols, Oligomeric phloroglucinols (phlorotannins)

NP-Likeness score: 0.899

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Chemical structure download