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Basic Description
| Synonyms | Arenobufagin | 464-74-4 | 27R42QLM25 | 12-Oxo-3-beta,11-alpha,14-trihydroxy-5-beta-bufa-20,22-dienolide | 5-[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran |
|---|---|
| Biochemical and Physiological Mechanisms | Arenobufagin is a natural bufadienolide from toad venom and induces apoptosis and autophagy in human hepatocellular carcinoma cells through inhibition of PI3K/Akt/mTOR pathway. |
| Storage Temp | 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 Arenobufagin is a natural bufadienolide from toad venom and induces apoptosis and autophagy in human hepatocellular carcinoma cells through inhibition of PI3K/Akt/mTOR pathway. |
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
Steroids and steroid derivatives
- Subclass Steroid lactones
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Class
Steroids and steroid derivatives
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Superclass
Lipids and lipid-like molecules
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Steroid lactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bufanolides and derivatives |
| Alternative Parents | Oxosteroids 3-beta-hydroxysteroids 14-hydroxysteroids 11-alpha-hydroxysteroids Pyranones and derivatives Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Ketones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Bufanolide-skeleton - 3-hydroxysteroid - 14-hydroxysteroid - Hydroxysteroid - 12-oxosteroid - Oxosteroid - 11-alpha-hydroxysteroid - 11-hydroxysteroid - 3-beta-hydroxysteroid - Pyranone - Pyran - Tertiary alcohol - Heteroaromatic compound - Cyclic alcohol - Secondary alcohol - Ketone - Lactone - Polyol - Oxacycle - Organoheterocyclic compound - Alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. |
| External Descriptors | Not available |
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Associated Targets(Human)
MCF7 (126967 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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MDA-MB-435 (38290 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus (284745 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
| IUPAC Name | 5-[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
|---|---|
| INCHI | InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1 |
| InChIKey | JGDCRWYOMWSTFC-AZGSIFHYSA-N |
| Smiles | CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O |
| Isomeric SMILES | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O |
| Molecular Weight | 416.51 |
| Reaxy-Rn | 39110815 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39110815&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Solubility | Solubility (25°C) In vitro DMSO: 83 mg/mL (199.27 mM); Water: Insoluble; Ethanol: 10 mg/mL |
|---|---|
| Molecular Weight | 416.500 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 416.22 Da |
| Monoisotopic Mass | 416.22 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 847.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 9 |
| 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 |
Solution Calculators
Reviews
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