NatID | 1137 |
Common Name | NatID_1137 |
Molecular Formula | C25H36O6 |
Chemical Class | Steroids and steroid derivatives > Steroid lactones |
Molecular Weight | 432.251 g/mol |
Other names |
Smiles | CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 |
Inchi | InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1 |
Inchi Key | IWCNCUVTGOMGKG-YOVVEKLRSA-N |
3D Structure |
clogP | 3.15 |
TPSA | 93.06 |
HBD | 2 |
HBA | 6 |
Rotatable Bonds | 2 |
Aromatic Rings | 0 |
Heavy Atoms | 31 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 6 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9326 | Mandevilla pentlandiana | No | Very High | Cabrera, G. M., Deluca, M. E., Seldes, A. M., Gros, E. G., Oberti, J. C., Crockett, J., & Gross, M. L. (1993). Cardenolide glycosides from the roots of mandevilla pentlandiana. Phytochemistry, 32(5), 1253–1259. https://doi.org/10.1016/s0031-9422(00)95101-x |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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