General Characteristics
| NatID | 1463 |
| Common Name | NatID_1463 |
| Molecular Formula | C29H40O8 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 516.272 g/mol |
| Other names | 438493-77-7 |
Representations
| Smiles | CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1C[C@]3(O)[C@@]4(OC(=O)C(C)=C4C)[C@H](O)[C@@H](C)[C@]4(O)CC[C@@H]([C@@H]1C[C@H]2O)[C@@]43C |
| Inchi | InChI=1S/C29H40O8/c1-14-15(2)29(37-23(14)33)22(32)16(3)26(34)11-9-18-17-12-21(31)27(36-6)10-7-8-20(30)24(27,4)19(17)13-28(29,35)25(18,26)5/h7-8,16-19,21-22,31-32,34-35H,9-13H2,1-6H3/t16-,17+,18+,19+,21-,22-,24+,25+,26-,27+,28-,29+/m1/s1 |
| Inchi Key | LPBGVQXHMJPFQN-GCXMASHBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.83 |
| TPSA | 133.52 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10099 | 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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