General Characteristics
| NatID | 1327 |
| Common Name | NatID_1327 |
| Molecular Formula | C28H38O8 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 502.257 g/mol |
| Other names | 885052-01-7 |
Representations
| Smiles | CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O |
| Inchi | InChI=1S/C28H38O8/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-20(30)27(33)9-6-7-19(29)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-18,20-22,30,32-34H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,22+,24+,25+,26-,27+,28+/m1/s1 |
| Inchi Key | GWBUBPCRQXECKY-LHRUAONOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.79 |
| TPSA | 133.52 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9654 | 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 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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