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
Is eRo5 No
Aromatic Rings 5
Heavy Atoms 65
Aromatic Carbocycles 5
Aromatic Heterocycles 0
Number of NO 15
Is bRo5 Yes

 

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