Chelidonin - 10mM in DMSO , CAS No.476-32-4

CAS: 476-32-4 Cat. No.: C424146 分子式: C₂₀H₁₉NO₅ 分子量: 353.37 EC番号: 207-504-1

GRADE & PURITY 10mM in DMSO

Synonyms

(1)-Chelidonine | Helidonine | (+/-)-chelidonine | [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-rel- | Prestwick3_000587 | CCG-208430 | Khelidonin | 2-[4-[[4-methyl-6-(1-methylbenzimid

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

(1)-Chelidonine | Helidonine | (+/-)-chelidonine | [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-rel- | Prestwick3_000587 | CCG-208430 | Khelidonin | 2-[4-[[4-methyl-6-(1-methylbenzimid

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

パブケム・シド

528773683

カノニカル・スマイル

CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6

IUPAC Name

(1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol

InChIKey

GHKISGDRQRSCII-ZOCIIQOWSA-N

INCHI

1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1

異性体SMILES

CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6

分子量

353.37

Reaxy-Rn

102369

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102369&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Benzophenanthridine alkaloids
      • Subclass Hexahydrobenzophenanthridine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Benzophenanthridine alkaloids
• Subclass: Hexahydrobenzophenanthridine alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexahydrobenzophenanthridine alkaloids
• Alternative Parents: Phenanthridines and derivatives Tetralins Tetrahydroisoquinolines Benzodioxoles Aralkylamines Trialkylamines Secondary alcohols Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hexahydrobenzophenanthridine alkaloid skeleton - Benzoquinoline - Phenanthridine - Quinoline - Tetrahydroisoquinoline - Tetralin - Benzodioxole - Aralkylamine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Acetal - Azacycle - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety.
• External Descriptors: Isoquinoline alkaloids

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

関連ターゲット（人間）

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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HL-60 (67320 Activities)

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K562 (73714 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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HCT-116 (91556 Activities)

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HepG2 (196354 Activities)

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Jurkat (10389 Activities)

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PBMC (10003 Activities)

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関連ターゲット（非人間）

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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RAW264.7 (28094 Activities)

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BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 107-109° C
• 分子量: 353.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 353.126 Da
• Monoisotopic Mass: 353.126 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 560.000
• 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