Corynoxeine - 10mM in DMSO , CAS No.630-94-4

CAS: 630-94-4 Cat. No.: C425199 Formule: C₂₂H₂₆N₂O₄ Poids moléculaire: 382.45 PubChem CID: 44568160

GRADE & PURITY 10mM in DMSO

Synonyms

AS-76851 | UNII-27KIC0Q2VA | HY-N0590 | Q27254211 | SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHENYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (.ALPHA.E,1'R,6'R,7'S,8'AS)- | AKOS016010994 | CCG-26843

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

AS-76851 | UNII-27KIC0Q2VA | HY-N0590 | Q27254211 | SPIRO(3H-INDOLE-3,1'(5'H)-INDOLIZINE)-7'-ACETIC ACID, 6'-ETHENYL-1,2,2',3',6',7',8',8'A-OCTAHYDRO-.ALPHA.-(METHOXYMETHYLENE)-2-OXO-, METHYL ESTER, (.ALPHA.E,1'R,6'R,7'S,8'AS)- | AKOS016010994 | CCG-26843

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Protected from light,Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Pubchem Sid: 528770400
• Sourires canoniques: COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC
• IUPAC Name: methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
• InChIKey: MUVGVMUWMAGNSY-KAXDATADSA-N
• INCHI: 1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
• Isomères SMILES: CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC
• PubChem CID: 44568160
• Poids moléculaire: 382.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indolizidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indolizidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizidines
• Alternative Parents: Indolines Aralkylamines Piperidines N-alkylpyrrolidines Benzenoids Vinylogous esters Methyl esters Enoate esters Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Dihydroindole - Indolizidine - Aralkylamine - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Lactam - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.
• 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.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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HepG2 (196354 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Point d'ébullition (°C): 562.7±50.0 °C
• Point de fusion (°C): 216℃
• Poids moléculaire: 382.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 382.189 Da
• Monoisotopic Mass: 382.189 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 690.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1