Características Generales
| NatID | 1560 |
| Nombre Común | NatID_1560 |
| Fórmula Molecular | C29H46O |
| Tipo Químico | Steroids and steroid derivatives > Stigmastanes and derivatives |
| Peso Molecular | 410.355 g/mol |
| Otros nombres | 2034-72-2 |
Representaciones
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3/t20-,21-,23-,24+,25+,27+,28+,29-/m1/s1 |
| Inchi Key | LCFUUGFUQQAYMY-CJAQKTMASA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 8.01 |
| TPSA | 17.07 |
| HBD | 0 |
| HBA | 1 |
| Enlaces Rotables | 6 |
| Anillos aromáticos | 0 |
| Átomos pesados | 30 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 1 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10241 | Bauhinia forficata subsp. pruinosa | No | Low | Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028 |
| 10299 | Senecio viravira | No | Low | Jares, E., & Pomilio, A. B. (1987). Pyrrolizidine Alkaloids and Other Components of Senecio vira-vira. Journal of Natural Products, 50(3), 514–514. https://doi.org/10.1021/np50051a034 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||