General Characteristics
| NatID | 1461 |
| Common Name | NatID_1461 |
| Molecular Formula | C28H36O6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 468.251 g/mol |
| Other names | 128232-94-0 |
Representations
| Smiles | CC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C |
| Inchi | InChI=1S/C28H36O6/c1-14-15(2)28(34-23(14)31)22(30)16(3)26(32)12-11-19-18-10-9-17-7-6-8-21(29)24(17,4)20(18)13-27(28,33)25(19,26)5/h6,8-9,16,18-20,22,30,32-33H,7,10-13H2,1-5H3/t16-,18+,19+,20+,22-,24+,25+,26-,27-,28+/m1/s1 |
| Inchi Key | PUGVQJIZFAUFIH-KVZDTKSGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.01 |
| TPSA | 104.06 |
| HBD | 3 |
| HBA | 6 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10097 | 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 |
|---|---|---|---|---|
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