Epi-galanthamine , CAS No.1668-85-5

CAS: 1668-85-5 Cat. No.: E334817 분자식: C₁₇H₂₁NO₃ 분자량: 287.35 EC 번호: 684-870-2

Synonyms

AKOS030241930 | 3-Epigalanthamine | (4aS,6S,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol | Q27286219 | UNII-P5ATS8V989 | 2-Epigalanthamine | 2-EPI-GALANTHAMINE | Epigalantamine | Epi-Galantamine | (4AS,6S,8A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Epi-galanthamine is a selective inhibitor of AChE (acetylcholinesterase).

사양

동의어

AKOS030241930 | 3-Epigalanthamine | (4aS,6S,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol | Q27286219 | UNII-P5ATS8V989 | 2-Epigalanthamine | 2-EPI-GALANTHAMINE | Epigalantamine | Epi-Galantamine | (4AS,6S,8A

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

정식 스마일

CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O

IUPAC Name

(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

InChIKey

ASUTZQLVASHGKV-IFIJOSMWSA-N

INCHI

1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1

이성체 SMILES

CN1CC[C@@]23C=C[C@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O

분자량

287.35

Reaxy-Rn

625778

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=625778&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Amaryllidaceae alkaloids
      • Subclass Galanthamine-type amaryllidaceae alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Amaryllidaceae alkaloids
• Subclass: Galanthamine-type amaryllidaceae alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Galanthamine-type amaryllidaceae alkaloids
• Alternative Parents: Benzazepines Coumarans Anisoles Azepines Aralkylamines Alkyl aryl ethers Trialkylamines Secondary alcohols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Galanthamine-type amaryllidaceae alkaloid - Benzazepine - Coumaran - Anisole - Alkyl aryl ether - Azepine - Aralkylamine - Benzenoid - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Organoheterocyclic compound - Azacycle - Amine - Organic nitrogen compound - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as galanthamine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids with a structure characterized a tetracyclic skeleton with two ortho aromatic protons in ring A.
• 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

관련 대상(인간)

CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

Discover Target: CYP2C19

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2C9 Tchem Cytochrome P450 2C9 (1 Activities)

Discover Target: CYP2C9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

관련 대상(비인간)

Leishmania donovani (89745 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Chloroform and Dichloromethane
• 녹는점(°C): 182-186° C
• 분자량: 287.350 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 287.152 Da
• Monoisotopic Mass: 287.152 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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