Valtrate - Moligand™, ≥95% , CAS No.18296-44-1

CAS: 18296-44-1 Cat. No.: V354611 Molecular Weight: 422.47 EC Number: 242-174-2

GRADE & PURITY Moligand™, ≥95%

Synonyms

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate | V-2700 | {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine maleate | SCHEMBL1073699 | SCHEMBL359490 | C

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Valepotriate can be isolated from Valeriana jatamansi Jones, has anti-epileptic and anti-cancer activities.   

Specifications

Synonyms

[(1S, 6S, 7R, 7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6, 7a-dihydro-1H-cyclopenta[c]pyran-7, 2'-oxirane]-6-yl] 3-methylbutanoate | V-2700 | {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine maleate | SCHEMBL1073699 | SCHEMBL359490 | C

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)CC(O[C@H](OC=C1COC(C)=O)[C@@]2([H])C1=C[C@H](OC(CC(C)C)=O)[C@@]23OC3)=O
• IUPAC Name: [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
• InChIKey: BDIAUFOIMFAIPU-KVJIRVJXSA-N
• INCHI: 1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
• Isomeric SMILES: CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C
• Molecular Weight: 422.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoids and derivatives
• Alternative Parents: Bicyclic monoterpenoids Tricarboxylic acids and derivatives Fatty acid esters Carboxylic acid esters Oxacyclic compounds Epoxides Dialkyl ethers Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid-skeleton - Bicyclic monoterpenoid - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
• External Descriptors: Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids

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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HCT-8 (3484 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MT4 (17854 Activities)

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A549 (127892 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform, and methanol.
• Refractive Index: n20D1.53 (Predicted)
• Boil Point(°C): ~525.9° C at 760 mmHg (Predicted)
• Molecular Weight: 422.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 422.194 Da
• Monoisotopic Mass: 422.194 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 765.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1