![Chemical structure of (1R,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethylspiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-9,16-dione](/structures/PHY-NP-01439.webp)
Triterpenoids
Picras-1-en-21-oic acid, 13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-((3-methyl-1-oxo-2-buten-1-yl)oxy)-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-
鸦胆子苷A
PHY-NP-01452 · Natural product research catalog
| Catalog number | PHY-NP-01452 |
|---|---|
| CAS number | 63306-30-9 |
| Molecular formula | C32H42O16 |
| Molecular weight | 682.672 g/mol |
| Chemical class | Triterpenoids |
| Main reported source | Brucea javanica |
| Purity / assay | Min. 98% Other purity specifications available on inquiry. |
Chemical structure
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| 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 |
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Product information
Picras-1-en-21-oic acid, 13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-((3-methyl-1-oxo-2-buten-1-yl)oxy)-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta)- is listed in the Triterpenoids 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 | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
|---|---|
| SMILES | C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC |
| InChIKey | AKSGLPBROCFVSE-TUHDNREHSA-N |
| Subclass / scaffold | Quassinoids；皂苷/苷 |
| PubChem CID | 441789 |
Computed properties
| Exact mass (Da) | 682.2473 | Predicted LogP | -2.3686 |
|---|---|---|---|
| Predicted TPSA (Ų) | 245.04 | H-bond donors | 6 |
| H-bond acceptors | 16 | Rotatable bonds | 6 |
Calculated values from the supplied dataset; not measured batch specifications.
View additional properties & classification
| Ring count | 6 |
|---|---|
| Aromatic rings | 0 |
| Fraction Csp³ | 0.75 |
| Synthetic accessibility score | 7.02 |
| QED score | 0.097 |
| Lipinski rule violations | 3 |
| NPClassifier pathway | Terpenoids |
| NPClassifier superclass | Triterpenoids |
| NPClassifier class | Quassinoids |
| Parent SMILES | COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 |
| Parent formula | C32H42O16 |
| Parent molecular weight | 682.672 |
| Specified stereocenters | 16 |
| Unspecified stereocenters | 0 |
Reported natural occurrence
| Main reported source | Brucea javanica |
|---|---|
| Reported source families | Simaroubaceae |
Reported natural occurrence does not establish the manufacturing origin of the supplied material.
View occurrence records & references
| LOTUS / Wikidata species | Brucea javanica[8] |
|---|---|
| All reported source families | Simaroubaceae[1] |
| LOTUS species records | 1 |
| LOTUS reference records | 8 |
| COCONUT occurrence records | Amycolatopsis azurea; Aplysina cauliformis; Asplenium normale; Brucea Javanica; Brucea javanica; Carpobrotus edulis; Castanea crenata; Centrolobium tomentosum; Cephalonomia gallicola; Ceratophyllum submersum; Chelidonura fulvipunctata; Dracocephalum kotschyi; Lippia carviodora; Myrica nana; Oecophylla smaragdina; Parmelia metastrigosa; Pneumatospora obcoronata; Psilostrophe cooperi; Sideritis tragoriganum; Solanum jamaicense; Trifolium alexandrinum; Yponomeuta malinellus |
| COCONUT organism records | 22 |
| COCONUT identifier | CNP0261118.1 |
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.
