General Characteristics
| NatID | 1688 |
| Common Name | NatID_1688 |
| Molecular Formula | C28H46O |
| Chemical Class | Steroids and steroid derivatives > Ergostane steroids |
| Molecular Weight | 398.355 g/mol |
| Other names | 474-63-5 |
Representations
| Smiles | C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C |
| Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
| Inchi Key | INDVLXYUCBVVKW-PXBBAZSNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.55 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10407 | Aulacomya atra | No | Low | Romero, M. S., & Seldes, A. M. (1983). Sterol Composition of the Mollusk Aulacomya ater. Journal of Natural Products, 46(4), 588–590. https://doi.org/10.1021/np50028a030 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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