NatID | 1650 |
Common Name | NatID_1650 |
Molecular Formula | C28H40O7 |
Chemical Class | Steroids and steroid derivatives > Pregnane steroids |
Molecular Weight | 488.277 g/mol |
Other names | 120160-88-5 |
Smiles | C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C |
Inchi | InChI=1S/C28H40O7/c1-15(18-14-23(3)25(5,35-23)21(30)33-18)26(31)11-12-27(32)17-13-20-28(34-20)9-6-7-19(29)24(28,4)16(17)8-10-22(26,27)2/h6-7,15-18,20-21,30-32H,8-14H2,1-5H3/t15-,16+,17-,18-,20-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1 |
Inchi Key | IRLUDYODCCYSBX-UWVKXRAUSA-N |
3D Structure |
clogP | 2.64 |
TPSA | 112.05 |
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 |
---|---|---|---|---|
10349 | Jaborosa bergii | No | Low | Nicotra, V. E., Gil, R. R., Vaccarini, C., Oberti, J. C., & Burton, G. (2003). 15,21-Cyclowithanolides from Jaborosa bergii. Journal of Natural Products, 66(11), 1471–1475. https://doi.org/10.1021/np030248c |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
---|---|---|---|---|
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