Summary

IMPPAT Phytochemical identifier: IMPHY005765

Phytochemical name: Agrimol B

Synonymous chemical names:
agrimol b

External chemical identifiers:
CID:194000, ZINC:ZINC000085566811, MolPort-028-600-132

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Chemical structure information

SMILES:
CCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(c(c3O)C(=O)CCC)OC)c(c(c2O)C(=O)[C@H](CC)C)O)c(c(c1OC)C)O

InChI:
InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1

InChIKey:
BVLHMPZMQVWDGX-INIZCTEOSA-N

DeepSMILES:
CCCC=O)ccO)cCccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6O))C=O)[C@H]CC))C))))O))))))ccc6OC)))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: 0.863

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Chemical structure download