General Characteristics
2D structure
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