General Characteristics
| NatID | 1367 |
| Common Name | NatID_1367 |
| Molecular Formula | C36H58O8 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 618.413 g/mol |
| Other names | 651025-49-9 |
Representations
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)[C@@H](CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@@H]12)C(C)(C)[C@H](OC(C)=O)C[C@H]3OC(C)=O |
| Inchi | InChI=1S/C36H58O8/c1-20(37)41-24-18-26-33(8,34(9)15-12-23(30(24)34)35(10)17-14-27(44-35)32(6,7)40)16-13-25-31(4,5)28(42-21(2)38)19-29(36(25,26)11)43-22(3)39/h23-30,40H,12-19H2,1-11H3/t23-,24+,25-,26-,27+,28+,29+,30-,33+,34+,35-,36-/m0/s1 |
| Inchi Key | JELZYHLFEQZWEE-RZQGPSGGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.40 |
| TPSA | 108.36 |
| HBD | 1 |
| HBA | 8 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 44 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9747 | Ibicella lutea | No | Very High | Simirgiotis, M. J., Jiménez, C., Rodríguez, J., Giordano, O. S., & Tonn, C. E. (2003). New Dammarane Triterpenes from the Aerial Parts of Ibicella lutea Grown in Argentina. Journal of Natural Products, 66(12), 1586–1592. https://doi.org/10.1021/np030273i |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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