General Characteristics
| NatID | 1676 |
| Common Name | NatID_1676 |
| Molecular Formula | C25H30O4 |
| Chemical Class | Phenanthrenes and derivatives |
| Molecular Weight | 394.214 g/mol |
| Other names | 1510671-49-4 |
Representations
| Smiles | CC(=O)C[C@@H](O)[C@@H](C)c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C |
| Inchi | InChI=1S/C25H30O4/c1-14(26)11-21(27)15(2)16-6-8-18-17(12-16)7-9-20-19(18)13-23-25(29-23)10-4-5-22(28)24(20,25)3/h4-6,8,12,15,19-21,23,27H,7,9-11,13H2,1-3H3/t15-,19-,20-,21+,23-,24-,25-/m0/s1 |
| Inchi Key | AUIHFZLFRCLGQE-DCSRFSSUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.85 |
| TPSA | 66.90 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10388 | 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 |
| 10389 | 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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