Polyketides
Tokinolide B
(3'Z)-(3S,8R,3A'S,6'R)-3,3A':8,6'-双藁本内酯
PHY-NP-12037 · Natural product research catalog
| Catalog number | PHY-NP-12037 |
|---|---|
| CAS number | 112966-16-2 |
| Molecular formula | C24H28O4 |
| Molecular weight | 380.484 g/mol |
| Chemical class | Polyketides |
| Main reported source | Conioselinum anthriscoides |
| Purity / assay | Min. 98% Other purity specifications available on inquiry. |
Chemical structure
Select a pack size
| Pack | Price (USD) | Availability | Lead time |
|---|---|---|---|
| 5 mg | Request quote | To be confirmed | Confirm in quotation |
| 10 mg | Request quote | To be confirmed | Confirm in quotation |
| 20 mg | Request quote | To be confirmed | Confirm in quotation |
| 50 mg | Request quote | To be confirmed | Confirm in quotation |
| 100 mg | Request quote | To be confirmed | Confirm in quotation |
Final specifications and availability are confirmed in your quotation. No purchase or reservation is made here.
Larger pack sizes available — Request a quote
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Product information
Tokinolide B is listed in the Polyketides section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.
For research use only. Not for human or veterinary use, diagnosis or treatment.
Names & identifiers
| IUPAC name | (1S,2Z,7R,8R,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione |
|---|---|
| SMILES | CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC |
| InChIKey | DZMFTLLDUYBHLI-MUSNRYMWSA-N |
| Subclass / scaffold | Cyclic polyketides：Phthalide derivatives |
| PubChem CID | 11090206 |
Computed properties
| Exact mass (Da) | 380.1988 | Predicted LogP | 4.9221 |
|---|---|---|---|
| Predicted TPSA (Ų) | 52.6 | H-bond donors | 0 |
| H-bond acceptors | 4 | Rotatable bonds | 4 |
Calculated values from the supplied dataset; not measured batch specifications.
View additional properties & classification
| Ring count | 6 |
|---|---|
| Aromatic rings | 0 |
| Fraction Csp³ | 0.583 |
| Synthetic accessibility score | 6.4 |
| QED score | 0.65 |
| Lipinski rule violations | 0 |
| NPClassifier pathway | Polyketides |
| NPClassifier superclass | Cyclic polyketides |
| NPClassifier class | Phthalide derivatives |
| Parent SMILES | CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@]21[C@]1(OC(=O)C2=C1CCC=C2)[C@@H]3CCC |
| Parent formula | C24H28O4 |
| Parent molecular weight | 380.484 |
| Specified stereocenters | 4 |
| Unspecified stereocenters | 0 |
Reported natural occurrence
| Main reported source | Conioselinum anthriscoides |
|---|---|
| Reported source families | Apiaceae |
Reported natural occurrence does not establish the manufacturing origin of the supplied material.
View occurrence records & references
| LOTUS / Wikidata species | Conioselinum anthriscoides[2]; Ligusticum chuanxiong[2]; Ligusticum porteri[2]; Ligusticum striatum[2]; Angelica acutiloba[1] |
|---|---|
| All reported source families | Apiaceae[5] |
| LOTUS species records | 5 |
| LOTUS reference records | 5 |
| COCONUT occurrence records | Angelica acutiloba; Angelica gigas; Angelica sinensis; Cnidium officinale; Conioselinum anthriscoides; Ligusticum chuanxiong; Ligusticum porteri; Ligusticum sinense; Ligusticum striatum; Umbelliferae |
| COCONUT organism records | 10 |
| COCONUT identifier | CNP0302489.1 |
Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.
Documents & specifications
| Certificate of analysis (COA) | Batch-specific COA available on request; no PDF published yet |
|---|---|
| Safety data sheet (SDS) | Not yet published |
| Storage / solubility | Product-specific conditions to be confirmed |
| Shipping | Confirmed with the quotation |
Request applicable documentation and handling information before ordering or use.
