General Characteristics
| NatID | 1366 |
| Common Name | NatID_1366 |
| Molecular Formula | C38H60O9 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 660.424 g/mol |
| Other names | 651025-50-2 |
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)OC(C)=O)O4)[C@@H]12)C(C)(C)[C@H](OC(C)=O)C[C@H]3OC(C)=O |
| Inchi | InChI=1S/C38H60O9/c1-21(39)43-26-19-28-35(9,17-14-27-33(5,6)30(44-22(2)40)20-31(38(27,28)12)45-23(3)41)36(10)16-13-25(32(26)36)37(11)18-15-29(47-37)34(7,8)46-24(4)42/h25-32H,13-20H2,1-12H3/t25-,26+,27-,28-,29+,30+,31+,32-,35+,36+,37-,38-/m0/s1 |
| Inchi Key | CSLSINMBGVKCNB-UXSFOGSZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.97 |
| TPSA | 114.43 |
| HBD | 0 |
| HBA | 9 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 47 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9746 | 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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