Summary

IMPPAT Phytochemical identifier: IMPHY004976

Phytochemical name: Agrimol G

Synonymous chemical names:
agrimol g

External chemical identifiers:
CID:5316836, ZINC:ZINC000085487133

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Chemical structure information

SMILES:
COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)OC)c(c(c1O)C(=O)C(C)C)O

InChI:
InChI=1S/C36H44O12/c1-13(2)25(37)22-31(43)20(11-18-28(40)16(7)35(47-9)23(33(18)45)26(38)14(3)4)30(42)21(32(22)44)12-19-29(41)17(8)36(48-10)24(34(19)46)27(39)15(5)6/h13-15,40-46H,11-12H2,1-10H3

InChIKey:
FBKJBTAHNUQRBX-UHFFFAOYSA-N

DeepSMILES:
COccC)cO)ccc6C=O)CC)C))))O))CccO)cCccO)cC)ccc6O))C=O)CC)C))))OC)))))))ccc6O))C=O)CC)C))))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: 0.733

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Chemical structure download