Product Describtion:
Bakkenolide A (Fukinanolid), extracted from Petasites tricholobus, has been suggested to against cancer and display protective effects on inflammatory cytokines formation.
Bakkenolide A is a natural product extracted from Petasites tricholobus. Bakkenolide A inhibits leukemia by regulation of HDAC3 and PI3K/Akt-related signaling pathways
| ALogP | 3.389 |
|---|---|
| hba_count | 2 |
| Canonical Smiles | CC1CCCC2C1(CC3(C2)C(=C)COC3=O)C |
|---|---|
| IUPAC Name | (2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one |
| InChIKey | OVXAYHNZXBOVPV-QMGNLALYSA-N |
| INCHI | 1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1 |
| Isomeric SMILES | C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C |
| Molecular Weight | 234.33 |
| Reaxy-Rn | 4138756 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4138756&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Terpene lactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Terpene lactones |
| Alternative Parents | Sesquiterpenoids Gamma butyrolactones Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Terpene lactone - Sesquiterpenoid - Gamma butyrolactone - Tetrahydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
| External Descriptors | Sesquiterpenoids (C15) |
| DMSO(mg / mL) Max Solubility | 47 |
|---|---|
| DMSO(mM) Max Solubility | 200.571843127214 |
| Water(mg / mL) Max Solubility | -1 |
| Molecular Weight | 234.330 g/mol |
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 234.162 Da |
| Monoisotopic Mass | 234.162 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 386.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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 |
