General Characteristics
| NatID | 1672 |
| Common Name | NatID_1672 |
| Molecular Formula | C28H40O6 |
| Chemical Class | Fatty Acyls > Eicosanoids |
| Molecular Weight | 472.282 g/mol |
| Other names | 1510671-35-8 |
Representations
| Smiles | C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@H]1[C@H](O)C[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C |
| Inchi | InChI=1S/C28H40O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)22-18(29)12-17-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,14-19,21-23,29,31H,8-13H2,1-5H3/t14-,15-,16+,17+,18-,19-,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1 |
| Inchi Key | OQFMRMADGWHYCD-YHOTXTRNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.38 |
| TPSA | 91.82 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10378 | Salpichroa origanifolia | No | Low | Nicotra, V. E., Basso, A. V., Ramacciotti, N. S., & Misico, R. I. (2013). Withanolides with Phytotoxic Activity from Two Species of the Genus Salpichroa: S. origanifolia and S. tristis var. lehmannii. Journal of Natural Products, 76(12), 2219–2225. https://doi.org/10.1021/np400559p |
| 10379 | Salpichroa tristis | No | Low | Nicotra, V. E., Basso, A. V., Ramacciotti, N. S., & Misico, R. I. (2013). Withanolides with Phytotoxic Activity from Two Species of the Genus Salpichroa: S. origanifolia and S. tristis var. lehmannii. Journal of Natural Products, 76(12), 2219–2225. https://doi.org/10.1021/np400559p |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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