General Characteristics
| NatID | 301 |
| Common Name | Trechonolide A |
| Molecular Formula | C28H36O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 484.246 g/mol |
| Other names | 110201-57-5 |
Representations
| Smiles | CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O |
| Inchi | InChI=1S/C28H36O7/c1-13-14(2)23(30)33-21(13)22-15(3)26(31)10-8-17-16-11-20-27(34-20)9-6-7-19(29)24(27,4)18(16)12-28(32,35-22)25(17,26)5/h6-7,15-18,20-22,31-32H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,22+,24+,25+,26-,27-,28+/m1/s1 |
| Inchi Key | MFPJMEIBOYFMKC-GQYGZUCJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.83 |
| TPSA | 105.59 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9648 | Jaborosa rotacea | No | Very High | Nicotra, V. E., Ramacciotti, N. S., Gil, R. R., Oberti, J. C., Feresin, G. E., Guerrero, C. A., Baggio, R. F., Garland, M. T., & Burton, G. (2006). Phytotoxic Withanolides from Jaborosa rotacea. Journal of Natural Products, 69(5), 783–789. https://doi.org/10.1021/np0600090 |
| 9922 | Jaborosa laciniata | No | High | Lavie, D., Bessalle, R., Pestchanker, M. J., Gottlieb, H. E., Frolow, F., & Giordano, O. S. (1987). Trechonolide A, a new withanolide type from Trechonaetes laciniata. Phytochemistry, 26(6), 1791–1795. https://doi.org/10.1016/s0031-9422(00)82290-6 |
| 10357 | Jaborosa reflexa | No | Low | Cirigliano, A. M., Veleiro, A. S., Bonetto, G. M., Oberti, J. C., & Burton, G. (1996). Spiranoid Withanolides from Jaborosa runcinata and Jaborosa araucana. Journal of Natural Products, 59(8), 717–721. https://doi.org/10.1021/np960210i |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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