General Characteristics
| NatID | 1112 |
| Common Name | NatID_1112 |
| Molecular Formula | C50H42O15 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 882.252 g/mol |
| Other names |
Representations
| Smiles | O=C(OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)c4ccccc4)O[C@H]2[C@@H]3OC(=O)c2ccccc2)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 |
| Inchi | InChI=1S/C50H42O15/c51-38-41(63-47(56)34-24-14-5-15-25-34)40(62-46(55)33-22-12-4-13-23-33)36(28-58-43(52)30-16-6-1-7-17-30)60-49(38)64-48-37-35(26-27-57-48)39(61-45(54)32-20-10-3-11-21-32)42-50(37,65-42)29-59-44(53)31-18-8-2-9-19-31/h1-27,35-42,48-49,51H,28-29H2/t35-,36-,37-,38-,39-,40-,41-,42+,48+,49+,50-/m1/s1 |
| Inchi Key | MSFHZLARCAKAHV-TUPJKMBJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.73 |
| TPSA | 191.95 |
| HBD | 1 |
| HBA | 15 |
| Rotatable Bonds | 14 |
| Aromatic Rings | 5 |
| Heavy Atoms | 65 |
| Aromatic Carbocycles | 5 |
| Aromatic Heterocycles | 0 |
| Number of NO | 15 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9282 | Buddleja cordobensis | No | Very High | Garro, H. A., García, C., Martín, V. S., Tonn, C. E., & Pungitore, C. R. (2015). A new iridoid, verbascoside and derivatives with inhibitory activity against Taq DNA polymerase. Bioorganic & Medicinal Chemistry Letters, 25(4), 914–918. https://doi.org/10.1016/j.bmcl.2014.12.052 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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