Artenimolum , CAS No.81496-81-3

CAS: 81496-81-3 Cat. No.: A671083 Formule: C₁₅H₂₄O₅ Poids moléculaire: 284.35 Numéro CE: 615-698-8,617-239-7

Synonyms

Artenimol|(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol|Alaxin|Dynamax|Dihydroartemisinin|Cotexin|Dihydroartemisinin, .beta.-|Di-hydroqinghaosu|Santecxin|alpha-Dihydroartemisinin|Cotecxin|beta.-dihydroartemisinin|Dihydroqinghaosu|Salaxin|Artenimolum|Dihydroartemisinine|(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol

Storage

Room temperature

Spécifications

Synonymes

Artenimol | (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol | Alaxin | Dynamax | Dihydroartemisinin | Cotexin | Dihydroartemisinin, .beta.- | Di-hydroqinghaosu | Santecxin | alpha-Dihydroartemisinin | Cotecxin | beta.-dihydroartemisinin | Dihydroqinghaosu | Salaxin | Art Afficher plus

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Propriétés du produit

ALogP

2.5

Noms et identifiants

Sourires canoniques

CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C

IUPAC Name

(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol

InChIKey

BJDCWCLMFKKGEE-KDTBHNEXSA-N

INCHI

1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1

Isomères SMILES

C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C

CAS alternatif

71939-50-9,81496-81-3

Termes d'entrée MeSH

(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol;3alpha-hydroxydeoxydihydroartemisinin;8alpha-hydroxydeoxyartemisinin;9alpha-hydroxydeoxyartemisinin;Alaxin;artemisinin, dihydro-;artenimol;Cotec

Poids moléculaire

284.35

Reaxy-Rn

25123268

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25123268&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Artemisinins
• Alternative Parents: Oxepanes Trioxanes Oxanes Hemiacetals Dialkyl peroxides Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Artemisinin skeleton - Oxepane - 1,2,4-trioxane - Oxane - Dialkyl peroxide - Hemiacetal - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as artemisinins. These are sesquiterpenoids originally isolated from the herb Artemisia annua. Their structure is based on artemisinin, a tetracyclic compound that contains a 1,2-dioxepane fused to an octahydrobenzopyran moiety. The internal peroxide bridge is believed to be a key to the mode of action of artemisinins.
• 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)

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L02 (4864 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 284.350 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 284.162 Da
• Monoisotopic Mass: 284.162 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 415.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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