NatID | 1652 |
Common Name | NatID_1652 |
Molecular Formula | C28H38O7 |
Chemical Class | Steroids and steroid derivatives |
Molecular Weight | 486.262 g/mol |
Other names | 643752-89-0 |
Smiles | C[C@]12C[C@H]([C@H]3C[C@H]4C[C@]3(O)[C@@]3(C)CC[C@H]5[C@@H](CC[C@]67O[C@H]6C=CC(=O)[C@]57C)[C@]43O)O[C@@H](O)[C@@]1(C)O2 |
Inchi | InChI=1S/C28H38O7/c1-22-9-7-15-16(8-10-27-20(34-27)6-5-19(29)24(15,27)3)28(22,32)14-11-17(26(22,31)12-14)18-13-23(2)25(4,35-23)21(30)33-18/h5-6,14-18,20-21,30-32H,7-13H2,1-4H3/t14-,15-,16+,17+,18+,20-,21+,22+,23-,24-,25+,26+,27-,28+/m0/s1 |
Inchi Key | OWTUMHZPOZYQQH-VFBYRXHCSA-N |
3D Structure |
clogP | 2.25 |
TPSA | 112.05 |
HBD | 3 |
HBA | 7 |
Rotatable Bonds | 1 |
Aromatic Rings | 0 |
Heavy Atoms | 35 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 7 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
10352 | 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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