Summary

IMPPAT Phytochemical identifier: IMPHY009469

Phytochemical name: 6-[(3-Butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one

Synonymous chemical names:
agrimophol

External chemical identifiers:
CID:128292, SureChEMBL:SCHEMBL2313302

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Chemical structure information

SMILES:
CCCC(=O)c1c(O)c(CC2(C)C(=C(C)C(=C(C2=O)C(=O)C(CC)C)O)O)c(c(c1OC)C)O

InChI:
InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3

InChIKey:
NQGCBDWQKDAGTK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCCC)C=CC)C=CC6=O))C=O)CCC))C))))O)))O))))ccc6OC)))C))O

Functional groups:
CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=CC1Cc1ccccc1

Scaffold Graph/Node level:
OC1CCCCC1CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 1.67

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Chemical structure download