Summary

IMPPAT Phytochemical identifier: IMPHY001122

Phytochemical name: Agrimol A

Synonymous chemical names:
agrimol a

External chemical identifiers:
CID:102277991

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Chemical structure information

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

InChI:
InChI=1S/C37H46O12/c1-11-16(6)28(40)23-32(44)21(12-19-29(41)17(7)36(48-9)24(34(19)46)26(38)14(2)3)31(43)22(33(23)45)13-20-30(42)18(8)37(49-10)25(35(20)47)27(39)15(4)5/h14-16,41-47H,11-13H2,1-10H3

InChIKey:
ALLQLKDRPRORFM-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CC)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: 0.906

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Chemical structure download