General Characteristics
| NatID | 1319 |
| Common Name | NatID_1319 |
| Molecular Formula | C28H37ClO7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 520.223 g/mol |
| Other names | 885051-95-6 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C |
| Inchi | InChI=1S/C28H37ClO7/c1-14-12-27(35-22(32)15(14)2)16(3)26(33)10-8-18-17-11-21(31)25(29)9-6-7-20(30)23(25,4)19(17)13-28(34,36-27)24(18,26)5/h6-7,16-19,21,31,33-34H,8-13H2,1-5H3/t16-,17-,18-,19-,21+,23-,24-,25-,26+,27+,28-/m0/s1 |
| Inchi Key | VWXZQPLXTOJKNO-WTIANPSWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.38 |
| TPSA | 113.29 |
| HBD | 3 |
| 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 |
|---|---|---|---|---|
| 9644 | 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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