General Characteristics
| NatID | 1364 |
| Common Name | NatID_1364 |
| Molecular Formula | C30H52O5 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 492.381 g/mol |
| Other names | 651025-47-7 |
Representations
| Smiles | CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)[C@@H](CC[C@]23C)C(C)(C)[C@H](O)C[C@H]4O)O1 |
| Inchi | InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23+,24-,27+,28+,29-,30-/m0/s1 |
| Inchi Key | ZDMWPLUKUXQVLI-XVFMUMENSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.68 |
| TPSA | 90.15 |
| HBD | 4 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9744 | 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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