General Characteristics
| NatID | 1639 |
| Common Name | NatID_1639 |
| Molecular Formula | C28H38O6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 470.267 g/mol |
| Other names | 27570-38-3 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[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@@]32C)C1 |
| Inchi | InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 |
| Inchi Key | FAZIYUIDUNHZRG-PCTWTJKKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.50 |
| TPSA | 96.36 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10337 | 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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