Adynerin - Moligand™,≥98% , CAS No.35109-93-4

CAS: 35109-93-4 Cat. No.: A664174 Molecular Weight: 516.67

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-((1R,3aR,4aS,6aR,8S,10aS,10bR,12aR)-8-(((2R,4R,5S,6R)-5-Hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10a,12a-dimethyltetradecahydro-1H-cyclopenta[1,2]phenanthro[1,10a-b]oxiren-1-yl)furan-2(5H)-one

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Adynerin is a natural steroid found in the herbs of Nerium oleander.

Specifications

Synonyms

4-((1R, 3aR, 4aS, 6aR, 8S, 10aS, 10bR, 12aR)-8-(((2R, 4R, 5S, 6R)-5-Hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10a, 12a-dimethyltetradecahydro-1H-cyclopenta[1, 2]phenanthro[1, 10a-b]oxiren-1-yl)furan-2(5H)-one

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=CC(=O)OC7)C)C)OC)O
• IUPAC Name: 3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one
• InChIKey: BYZQVAOKDQTHHP-QFUJVLJYSA-N
• INCHI: 1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1
• Isomeric SMILES: C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)OC)O
• Molecular Weight: 516.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid lactones
        • Level5 Cardenolides and derivatives
          • Level6 Cardenolide glycosides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Cardenolides and derivatives
• Direct Parent: Cardenolide glycosides and derivatives
• Alternative Parents: Steroidal glycosides Hexoses O-glycosyl compounds Oxepanes Butenolides Oxanes Enoate esters Secondary alcohols Lactones Epoxides Oxacyclic compounds Dialkyl ethers Acetals Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cardanolide-glycoside - Steroidal glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Oxepane - 2-furanone - Monosaccharide - Oxane - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Secondary alcohol - Acetal - Organoheterocyclic compound - Ether - Oxirane - Oxacycle - Dialkyl ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cardenolide glycosides and derivatives. These are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
• External Descriptors: cardanolide

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)

WI-38 VA13 (346 Activities)

Explore this target

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

A549 (127892 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 516.700 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 516.309 Da
• Monoisotopic Mass: 516.309 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 996.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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