General Characteristics
| NatID | 643 |
| Common Name | 6,10,3',4',6'-penta-O-benzoyl-6-epicatalpol |
| Molecular Formula | C85H72O20 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 1412.462 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)C(O)(c4ccccc4)c4ccccc4)O[C@H]2[C@@H]3OC(=O)C(O)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)[C@@H]1OC(=O)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1 |
| Inchi | InChI=1S/C85H72O20/c86-68-71(103-79(91)85(96,63-47-27-9-28-48-63)64-49-29-10-30-50-64)70(102-78(90)84(95,61-43-23-7-24-44-61)62-45-25-8-26-46-62)66(53-98-75(87)81(92,55-31-11-1-12-32-55)56-33-13-2-14-34-56)100-74(68)104-73-67-65(51-52-97-73)69(101-77(89)83(94,59-39-19-5-20-40-59)60-41-21-6-22-42-60)72-80(67,105-72)54-99-76(88)82(93,57-35-15-3-16-36-57)58-37-17-4-18-38-58/h1-52,65-74,86,92-96H,53-54H2/t65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,80-/m1/s1 |
| Inchi Key | ZKRRMYQXNLPGEW-RNYHKSKISA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.84 |
| TPSA | 293.10 |
| HBD | 6 |
| HBA | 20 |
| Rotatable Bonds | 24 |
| Aromatic Rings | 10 |
| Heavy Atoms | 105 |
| Aromatic Carbocycles | 10 |
| Aromatic Heterocycles | 0 |
| Number of NO | 20 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9274 | 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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