General Characteristics
| NatID | 1174 |
| Common Name | NatID_1174 |
| Molecular Formula | C51H86O12 |
| Chemical Class | Saccharolipids |
| Molecular Weight | 890.612 g/mol |
| Other names |
Representations
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O |
| Inchi | InChI=1S/C51H86O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(52)59-37-40-45(55)46(56)47(57)50(61-40)62-49-43-39(35-36-58-49)44(54)48-51(43,63-48)38-60-42(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36,39-40,43-50,54-57H,3-16,21-34,37-38H2,1-2H3/b19-17-,20-18-/t39-,40-,43-,44+,45-,46+,47-,48+,49+,50+,51-/m1/s1 |
| Inchi Key | SIYMZZIBZRXHEP-CUGPBAIWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 9.59 |
| TPSA | 173.74 |
| HBD | 4 |
| HBA | 12 |
| Rotatable Bonds | 36 |
| Aromatic Rings | 0 |
| Heavy Atoms | 63 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9410 | 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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