General Characteristics
2D structure
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
Is eRo5 No
Aromatic Rings 10
Heavy Atoms 105
Aromatic Carbocycles 10
Aromatic Heterocycles 0
Number of NO 20
Is bRo5 Yes

 

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