General Characteristics
| NatID | 1579 |
| Common Name | NatID_1579 |
| Molecular Formula | C29H38O12 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 578.236 g/mol |
| Other names | 380151-55-3 |
Representations
| Smiles | CC(=O)OC(C)C(C)C(=O)O[C@@H]1OC=C2[C@H]3OC(=O)[C@]4(C)[C@@H](C[C@]25[C@H]1C[C@@H](O)[C@H]54)[C@@H]3OC(=O)CC(C)(C)OC(C)=O |
| Inchi | InChI=1S/C29H38O12/c1-12(13(2)37-14(3)30)24(34)40-25-16-8-19(32)23-28(7)17-9-29(16,23)18(11-36-25)22(39-26(28)35)21(17)38-20(33)10-27(5,6)41-15(4)31/h11-13,16-17,19,21-23,25,32H,8-10H2,1-7H3/t12?,13?,16-,17-,19+,21-,22+,23-,25-,28+,29-/m0/s1 |
| Inchi Key | QBASSXFOELXVBH-ZOKBNHFKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.95 |
| TPSA | 160.96 |
| HBD | 1 |
| HBA | 12 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 41 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10263 | Trixis pallida | No | Low | Kotowicz, C., Hernández, L. R., Cerda-García-Rojas, C. M., Villecco, M. B., Catalán, C. A. N., & Joseph-Nathan, P. (2001). Absolute Configuration of Trixanolides from Trixis pallida. Journal of Natural Products, 64(10), 1326–1331. https://doi.org/10.1021/np010191z |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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