General Characteristics
| NatID | 633 |
| Common Name | per-o-acetylcatalpol |
| Molecular Formula | C27H34O16 |
| Chemical Class | Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| Molecular Weight | 614.185 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
| Inchi | InChI=1S/C27H34O16/c1-11(28)35-9-18-21(38-14(4)31)22(39-15(5)32)23(40-16(6)33)26(41-18)42-25-19-17(7-8-34-25)20(37-13(3)30)24-27(19,43-24)10-36-12(2)29/h7-8,17-26H,9-10H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1 |
| Inchi Key | OSSHOTLYZGBYFR-IVMMKFTPSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.17 |
| TPSA | 198.02 |
| HBD | 0 |
| HBA | 16 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 43 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 16 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9405 | Buddleja cordobensis | No | Very High | Pungitore, C. R., Ayub, M. J., García, M., Borkowski, E. J., Sosa, M. E., Ciuffo, G., Giordano, O. S., & Tonn, C. E. (2004). Iridoids As Allelochemicals and DNA Polymerase Inhibitors⊥. Journal of Natural Products, 67(3), 357–361. https://doi.org/10.1021/np030238b |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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