General Characteristics
| NatID | 1371 |
| Common Name | NatID_1371 |
| Molecular Formula | C32H49BrO4 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 576.281 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@H]1CC[C@]2(C)C3C[C@H](Br)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C |
| Inchi | InChI=1S/C32H49BrO4/c1-19(34)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(33)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24H,9-18H2,1-8H3/t20-,21?,22-,23-,24-,28-,29+,30-,31-,32+/m0/s1 |
| Inchi Key | QSSSMVHVBXHKJR-HJGALHGGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.85 |
| TPSA | 52.60 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9784 | Mulguraea aspera | No | High |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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