NatID | 1602 |
Common Name | NatID_1602 |
Molecular Formula | C28H36O7 |
Chemical Class | Steroids and steroid derivatives > Steroid lactones |
Molecular Weight | 484.246 g/mol |
Other names | 293731-92-7 |
Smiles | CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@@H]2CO)[C@]43C)OC1=O |
Inchi | InChI=1S/C28H36O7/c1-14-15(2)24(31)34-22(14)23-20(13-29)27(32)11-10-18-17-9-8-16-6-5-7-21(30)25(16,3)19(17)12-28(33,35-23)26(18,27)4/h5,7-8,17-20,22-23,29,32-33H,6,9-13H2,1-4H3/t17-,18-,19-,20+,22+,23-,25-,26-,27+,28-/m0/s1 |
Inchi Key | MCUYSKMKOFTKAD-NECSBBFXSA-N |
3D Structure |
clogP | 2.59 |
TPSA | 113.29 |
HBD | 3 |
HBA | 7 |
Rotatable Bonds | 2 |
Aromatic Rings | 0 |
Heavy Atoms | 35 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 7 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
10291 | Jaborosa caulescens var. bipinnatifida | No | Low | Nicotra, V. E., Gil, R. R., Oberti, J. C., & Burton, G. (2007). Withanolides with Phytotoxic Activity from Jaborosa caulescens var. caulescens and J. caulescens var. bipinnatifida. Journal of Natural Products, 70(5), 808–812. https://doi.org/10.1021/np070030g |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
---|---|---|---|---|
Loading... |