General Characteristics
| NatID | 601 |
| Common Name | 1,3-diacetyl-24-epi-polacandrin |
| Molecular Formula | C34H56O7 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 576.403 g/mol |
| Other names | 651025-46-6 |
Representations
| Smiles | CC(=O)O[C@@H]1C[C@@H](OC(C)=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/C34H56O7/c1-19(35)39-26-18-27(40-20(2)36)34(10)23(29(26,3)4)12-15-31(7)24(34)17-22(37)28-21(11-14-32(28,31)8)33(9)16-13-25(41-33)30(5,6)38/h21-28,37-38H,11-18H2,1-10H3/t21-,22+,23-,24-,25+,26+,27+,28-,31+,32+,33-,34-/m0/s1 |
| Inchi Key | WSLDSLPNFRQNCB-AYJXGDQBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.82 |
| TPSA | 102.29 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 41 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9737 | 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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