General Characteristics
| NatID | 1361 |
| Common Name | NatID_1361 |
| Molecular Formula | C34H56O6 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 560.408 g/mol |
| Other names | 651025-52-4 |
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)O)O4)CC[C@]23C)C1(C)C |
| Inchi | InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3/t22-,23+,24-,25+,26-,27-,28-,31-,32+,33+,34-/m0/s1 |
| Inchi Key | MRCMHQPBXBYCBW-ZCGSHCRLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.85 |
| TPSA | 82.06 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 40 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9741 | 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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