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garcinoic acid , CAS No.G610503, Agonist of Pregnane X receptor
Basic Description
Synonyms
tocotrienoloic acid | trans-delta-tocotrienoloic acid
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of Pregnane X receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Quinone and hydroquinone lipids
Intermediate Tree Nodes
Vitamin E compounds
Direct Parent
Tocotrienols
Alternative Parents
Diterpenoids Long-chain fatty acids 1-benzopyrans Methyl-branched fatty acids Hydroxy fatty acids Heterocyclic fatty acids Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Unsaturated fatty acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Tocotrienol - Diterpenoid - Long-chain fatty acid - Chromane - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Hydroxy fatty acid - Heterocyclic fatty acid - Phenol - Methyl-branched fatty acid - Branched fatty acid - Alkyl aryl ether - Unsaturated fatty acid - Benzenoid - Fatty acyl - Fatty acid - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
INCHI
InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1
InChIKey
QOFWRHWADNWKSU-LRXIOGKNSA-N
Smiles
C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CC/C=C(/C(=O)O)\C)\C
Isomeric SMILES
CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)O
PubChem CID
10455173
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
426.600 g/mol
XLogP3
7.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
10
Exact Mass
426.277 Da
Monoisotopic Mass
426.277 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
689.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
3
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
3
Covalently-Bonded Unit Count
1
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