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Basic Description
| 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 |
|---|---|
| Specifications & Purity | ≥98% |
| Biochemical and Physiological Mechanisms | 3-Deoxyaconitine is a diterpenoid alkaloid isolated from the root of Aconitum Carmichaeli Debx. |
| Storage Temp | Protected from light,Store at -20°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
Information 3-Deoxyaconitine is a diterpenoid alkaloid isolated from the root ofAconitum Carmichaeli Debx. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Prenol lipids
- Subclass Diterpenoids
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Class
Prenol lipids
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Superclass
Lipids and lipid-like molecules
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | 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 |
| Description | 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 |
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Product Properties
| ALogP | 0.247 |
|---|---|
| HBD Count | 1 |
| Rotatable Bond | 11 |
Associated Targets(Human)
BGC-823 (3035 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HCT-8 (3484 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bel-7402 (4577 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HeLa (62764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KETR3 (279 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Liver microsomes (16955 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| Pubchem Sid | 488199890 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488199890 |
| 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 |
| INCHI | 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 |
| InChIKey | PHASMOUKYDUAOZ-IXLJIIPOSA-N |
| Smiles | CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC |
| Isomeric 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 |
| Molecular Weight | 629.74 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 E2312354 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| E2312352 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| E2312368 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| E2312360 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| E2312355 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D23111029 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D2311526 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D2311523 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D2311522 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D23111025 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D2311532 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D2311528 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D2311568 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D2311525 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
| D2311524 |
Certificate of Analysis | Feb 27, 2023 | D412860 |
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Chemical and Physical Properties
| Solubility | Solubility (25°C) In vitro DMSO: 100 mg/mL (158.79 mM); Soluble in DMSO |
|---|---|
| Sensitivity | Light sensitive |
| DMSO(mg / mL) Max Solubility | 100 |
| DMSO(mM) Max Solubility | 158.795693460793 |
| Water(mg / mL) Max Solubility | -1 |
| Molecular Weight | 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 |
Solution Calculators
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