General Characteristics
| NatID | 1462 |
| Common Name | NatID_1462 |
| Molecular Formula | C28H37ClO7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 520.223 g/mol |
| Other names | 293735-14-5 |
Representations
| Smiles | CC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C |
| Inchi | InChI=1S/C28H37ClO7/c1-13-14(2)28(36-22(13)33)21(32)15(3)26(34)10-8-17-16-11-20(31)25(29)9-6-7-19(30)23(25,4)18(16)12-27(28,35)24(17,26)5/h6-7,15-18,20-21,31-32,34-35H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,23+,24+,25+,26-,27-,28+/m1/s1 |
| Inchi Key | PLGCEFWZUFZCIA-ZWSLVCJESA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.42 |
| TPSA | 124.29 |
| HBD | 4 |
| HBA | 7 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10098 | Jaborosa odonelliana | No | Low | Cirigliano, A. M., Veleiro, A. S., Oberti, J. C., & Burton, G. (2002). Spiranoid Withanolides from Jaborosa odonelliana. Journal of Natural Products, 65(7), 1049–1051. https://doi.org/10.1021/np0200109 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||