Deoxyaconitine - ≥98% , CAS No.3175-95-9

CAS: 3175-95-9 Cat. No.: D412860 分子式: C₃₄H₄₇NO₁₀ 分子量: 629.74 PubChem CID: 21598997

GRADE & PURITY ≥98%

Synonyms

Aconitane-​8,​13,​14,​15-​tetrol,20-​ethyl-​1,​6,​16-​trimethoxy-​4-​(methoxymethyl)​-​,8-​acetate 14-​benzoate,(1α,​6α,​14α,​15α,​16β)​- | 3-Deoxyaconitine

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

3-Deoxyaconitine is a diterpenoid alkaloid isolated from the root ofAconitum Carmichaeli Debx.

Specifications

同義語

Aconitane-​8,​13,​14,​15-​tetrol,20-​ethyl-​1,​6,​16-​trimethoxy-​4-​(methoxymethyl)​-​,8-​acetate 14-​benzoate,(1α,​6α,​14α,​15α,​16β)​- | 3-Deoxyaconitine

仕様と純度

≥98%

生化学的・生理学的メカニズム

3-Deoxyaconitine is a diterpenoid alkaloid isolated from the root of Aconitum Carmichaeli Debx.

保管条件

Protected from light,Store at -20°C

入荷

Ice chest + Ice pads

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。

アクションタイプ

ACTIVATOR

純度

≥98%

製品の性質

• ALogP: 0.247
• HBD数: 1
• 回転可能な結合: 11

名前と識別子

• パブケム・シド: 488199890
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488199890
• カノニカル・スマイル: CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• InChIKey: PHASMOUKYDUAOZ-IXLJIIPOSA-N
• INCHI: 1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
• 異性体SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC
• PubChem CID: 21598997
• 分子量: 629.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aconitane-type diterpenoid alkaloids
• Alternative Parents: Quinolidines Benzoic acid esters Alkaloids and derivatives Benzoyl derivatives Azepanes Piperidines Dicarboxylic acids and derivatives Tertiary alcohols Trialkylamines Secondary alcohols Amino acids and derivatives Cyclic alcohols and derivatives Carboxylic acid esters Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organopnictogen compounds Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aconitane-type diterpenoid alkaloid - Benzoate ester - Quinolidine - Benzoic acid or derivatives - Alkaloid or derivatives - Benzoyl - Azepane - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Piperidine - Cyclic alcohol - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxide - Amine - Carbonyl group - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.
• 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

関連ターゲット（人間）

BGC-823 (3035 Activities)

Explore this target

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

HCT-8 (3484 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

Bel-7402 (4577 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

KETR3 (279 Activities)

Explore this target

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

Liver microsomes (16955 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (158.79 mM); Soluble in DMSO
• 感度: Light sensitive
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 158.795693460793
• 水（mg / mL） 最大溶解度: -1
• 分子量: 629.700 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 629.32 Da
• Monoisotopic Mass: 629.32 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1180.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3175-95-9, the molecular formula is C34H47NO10, and the molecular weight is 629.74 g/mol. InChIKey PHASMOUKYDUAOZ-IXLJIIPOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.