General Characteristics
| NatID | 1365 |
| Common Name | NatID_1365 |
| Molecular Formula | C36H58O7 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 602.418 g/mol |
| Other names | 651025-53-5 |
Representations
| Smiles | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](OC(C)=O)[C@@H]2[C@@H]([C@]4(C)CC[C@@H](C(C)(C)OC(C)=O)O4)CC[C@]23C)C1(C)C |
| Inchi | InChI=1S/C36H58O7/c1-21(37)40-25-20-27-33(8)16-14-28(41-22(2)38)31(4,5)26(33)13-18-34(27,9)35(10)17-12-24(30(25)35)36(11)19-15-29(43-36)32(6,7)42-23(3)39/h24-30H,12-20H2,1-11H3/t24-,25+,26-,27+,28-,29-,30-,33-,34+,35+,36-/m0/s1 |
| Inchi Key | JJKXJKWBBZVYDH-MXUALRLVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.42 |
| TPSA | 88.13 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 43 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9745 | 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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