General Characteristics
| NatID | 1601 |
| Common Name | NatID_1601 |
| Molecular Formula | C29H38O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 498.262 g/mol |
| Other names | 293731-91-6 |
Representations
| Smiles | CO[C@@]12C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@@](O)([C@@H]([C@H]4CC(C)=C(C)C(=O)O4)CO1)[C@]32C |
| Inchi | InChI=1S/C29H38O7/c1-15-11-21(35-24(31)16(15)2)20-14-34-29(33-5)13-19-17(18-8-10-27(20,32)26(18,29)4)12-23-28(36-23)9-6-7-22(30)25(19,28)3/h6-7,17-21,23,32H,8-14H2,1-5H3/t17-,18-,19-,20+,21+,23+,25-,26-,27+,28+,29-/m0/s1 |
| Inchi Key | HUDQCGDJEFJNAU-XXCGSHFZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.49 |
| TPSA | 94.59 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10290 | 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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