General Characteristics
| NatID | 1633 |
| Common Name | NatID_1633 |
| Molecular Formula | C28H34O6 |
| Chemical Class | Steroids and steroid derivatives > Ergostane steroids |
| Molecular Weight | 466.236 g/mol |
| Other names | 190717-56-7 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H](/C(C)=C2\C(=O)C[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 |
| Inchi | InChI=1S/C28H34O6/c1-13-11-19(33-25(31)14(13)2)15(3)22-18(29)12-17-21-16(8-10-26(17,22)4)27(5)20(30)7-6-9-28(27,32)24-23(21)34-24/h6-7,16-17,19,21,23-24,32H,8-12H2,1-5H3/b22-15+/t16-,17-,19+,21+,23-,24-,26-,27-,28-/m0/s1 |
| Inchi Key | BDUSDOKACCAVGS-BBZITOHFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.62 |
| TPSA | 93.20 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10331 | Exodeconus maritima | No | Low | Gil, R. R., Misico, R. I., Sotes, I. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1997). 16-Hydroxylated Withanolides from Exodeconus maritimus. Journal of Natural Products, 60(6), 568–572. https://doi.org/10.1021/np970048z |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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