Summary

IMPPAT Phytochemical identifier: IMPHY003030

Phytochemical name: 2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis(3,6-dihydroxy-5-tridecyl-

Synonymous chemical names:
ardisin

External chemical identifiers:
CID:417291, ChEMBL:CHEMBL1981599, ZINC:ZINC000073242504, FDASRS:MRU4UWP81Z

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)CC1=C(O)C(=O)C(=C(C1=O)O)CCCCCCCCCCCCC

InChI:
InChI=1S/C39H60O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(40)36(44)30(37(45)33(28)41)27-31-38(46)34(42)29(35(43)39(31)47)26-24-22-20-18-16-14-12-10-8-6-4-2/h40,42,45,47H,3-27H2,1-2H3

InChIKey:
UJRBGYWAIIVDNE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCC=CO)C=O)C=CC6=O))O))CC=CO)C=O)C=CC6=O))O))CCCCCCCCCCCCC

Functional groups:
CC1=C(O)C(=O)C(C)=C(O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(CC2=CC(=O)C=CC2=O)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(CC2CC(O)CCC2O)C1

Scaffold Graph level:
CC1CCC(C)C(CC2CC(C)CCC2C)C1

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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: Aromatic polyketides

NP Classifier Class: Benzoquinones

NP-Likeness score: 0.496

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Chemical structure download