General Characteristics
| NatID | 600 |
| Common Name | 3-acetyl-24-epi-polacandrin |
| Molecular Formula | C32H54O6 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 534.392 g/mol |
| Other names | 651025-45-5 |
Representations
| Smiles | CC(=O)O[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]23C)C1(C)C |
| Inchi | InChI=1S/C32H54O6/c1-18(33)37-25-17-23(35)32(9)21(27(25,2)3)11-14-29(6)22(32)16-20(34)26-19(10-13-30(26,29)7)31(8)15-12-24(38-31)28(4,5)36/h19-26,34-36H,10-17H2,1-9H3/t19-,20+,21-,22-,23+,24+,25+,26-,29+,30+,31-,32-/m0/s1 |
| Inchi Key | RBYRZIJOZWZKMC-VZVZPYEJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.25 |
| TPSA | 96.22 |
| HBD | 3 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9738 | 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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