General Characteristics
| NatID | 1605 |
| Common Name | NatID_1605 |
| Molecular Formula | C28H38O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 486.262 g/mol |
| Other names | 940296-80-0 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CCCC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1 |
| Inchi | InChI=1S/C28H38O7/c1-14-10-20(34-23(30)15(14)2)19-13-33-28(32)12-18-16(17-7-9-26(19,31)25(17,28)4)11-22-27(35-22)8-5-6-21(29)24(18,27)3/h16-20,22,31-32H,5-13H2,1-4H3/t16-,17-,18-,19+,20+,22+,24-,25-,26+,27+,28-/m0/s1 |
| Inchi Key | JZXWLAXEZDBCCK-HTNNWKMKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.06 |
| TPSA | 105.59 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10295 | 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 |
|---|---|---|---|---|
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