General Characteristics
| NatID | 1014 |
| Common Name | NatID_1014 |
| Molecular Formula | C34H38O10 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 606.246 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CCC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@@]34C)[C@H]12 |
| Inchi | InChI=1S/C34H38O10/c1-15-13-21-27(17(3)31(39)41-21)29(33(5)19(15)7-9-23(33)35)43-25(37)11-12-26(38)44-30-28-18(4)32(40)42-22(28)14-16(2)20-8-10-24(36)34(20,30)6/h7-10,15-16,19-22,27-30H,3-4,11-14H2,1-2,5-6H3/t15-,16-,19+,20+,21-,22-,27-,28-,29+,30+,33+,34+/m1/s1 |
| Inchi Key | JWNONYWJIIFZIC-INRAJRDHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.39 |
| TPSA | 139.34 |
| HBD | 0 |
| HBA | 10 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 44 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9121 | Artemisia douglasiana | No | Very High | Giordano, O. S., Pestchanker, M. J., Guerreiro, E., Saad, J. R., Enriz, R. D., Rodriguez, A. M., Jauregui, E. A., Guzman, J., Maria, A. O. M., & Wendel, G. H. (1992). Structure-activity relationship in the gastric cytoprotective effect of several sesquiterpene lactones. Journal of Medicinal Chemistry, 35(13), 2452–2458. https://doi.org/10.1021/jm00091a013 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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