NatID | 638 |
Common Name | 6,6',10-tri-O-acetyl-6-epi-catalpol |
Molecular Formula | C21H28O13 |
Chemical Class | Organooxygen compounds > Carbohydrates and carbohydrate conjugates |
Molecular Weight | 488.153 g/mol |
Other names |
Smiles | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(C)=O)O[C@H]2[C@@H]3OC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O |
Inchi | InChI=1S/C21H28O13/c1-8(22)29-6-12-14(25)15(26)16(27)20(32-12)33-19-13-11(4-5-28-19)17(31-10(3)24)18-21(13,34-18)7-30-9(2)23/h4-5,11-20,25-27H,6-7H2,1-3H3/t11-,12-,13-,14-,15+,16-,17-,18+,19+,20+,21-/m1/s1 |
Inchi Key | PSBFAQGWOQTGKL-QNMSNNRMSA-N |
3D Structure |
clogP | -1.88 |
TPSA | 179.81 |
HBD | 3 |
HBA | 13 |
Rotatable Bonds | 7 |
Aromatic Rings | 0 |
Heavy Atoms | 34 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 13 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9277 | 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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