General Characteristics
| NatID | 1673 |
| Common Name | NatID_1673 |
| Molecular Formula | C30H44O8 |
| Chemical Class | Fatty Acyls > Eicosanoids |
| Molecular Weight | 532.304 g/mol |
| Other names | 1510671-36-9 |
Representations
| Smiles | CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 |
| Inchi | InChI=1S/C30H44O8/c1-15(21-14-27(4)29(6,38-27)25(34)37-21)24-20(36-16(2)31)13-19-17-12-23(33)30(35)10-7-8-22(32)28(30,5)18(17)9-11-26(19,24)3/h7-8,15,17-21,23-25,33-35H,9-14H2,1-6H3/t15-,17-,18+,19+,20-,21-,23-,24+,25-,26+,27+,28+,29-,30+/m1/s1 |
| Inchi Key | IZJORFJPKBIAFL-OTFKAQEWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.91 |
| TPSA | 125.82 |
| HBD | 3 |
| HBA | 8 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10380 | Salpichroa origanifolia | No | Low | Nicotra, V. E., Basso, A. V., Ramacciotti, N. S., & Misico, R. I. (2013). Withanolides with Phytotoxic Activity from Two Species of the Genus Salpichroa: S. origanifolia and S. tristis var. lehmannii. Journal of Natural Products, 76(12), 2219–2225. https://doi.org/10.1021/np400559p |
| 10381 | Salpichroa tristis | No | Low | Nicotra, V. E., Basso, A. V., Ramacciotti, N. S., & Misico, R. I. (2013). Withanolides with Phytotoxic Activity from Two Species of the Genus Salpichroa: S. origanifolia and S. tristis var. lehmannii. Journal of Natural Products, 76(12), 2219–2225. https://doi.org/10.1021/np400559p |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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