General Characteristics
| NatID | 1675 |
| Common Name | NatID_1675 |
| Molecular Formula | C34H48O10 |
| Chemical Class | Phenanthrenes and derivatives |
| Molecular Weight | 616.325 g/mol |
| Other names | 1510671-43-8 |
Representations
| Smiles | C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CCC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 |
| Inchi | InChI=1S/C34H48O10/c1-16(22-14-31(2)33(4,44-31)30(39)41-22)17-7-9-19-18(12-17)8-10-21-20(19)13-25-34(43-25)11-5-6-24(32(21,34)3)42-29-28(38)27(37)26(36)23(15-35)40-29/h7,9,12,16,20-30,35-39H,5-6,8,10-11,13-15H2,1-4H3/t16-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-/m0/s1 |
| Inchi Key | FHQGOCXBOGJDOQ-RGDXCROQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.01 |
| TPSA | 153.90 |
| HBD | 5 |
| HBA | 10 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 44 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10384 | 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 |
| 10385 | 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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