General Characteristics
| NatID | 1593 |
| Common Name | NatID_1593 |
| Molecular Formula | C28H36O5 |
| Chemical Class | Phenanthrenes and derivatives |
| Molecular Weight | 452.256 g/mol |
| Other names | 161407-74-5 |
Representations
| Smiles | C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=C[C@H](O)[C@]13C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 |
| Inchi | InChI=1S/C28H36O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-24,29-30H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21+,22-,23-,24+,25-,26-,27+,28-/m0/s1 |
| Inchi Key | AZHXVDZYIMFQPH-OCAGBKIHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.96 |
| TPSA | 74.75 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10279 | Salpichroa origanifolia | No | Low | Veleiro, A. S., Burton, G., Bonetto, G. M., Gil, R. R., & Oberti, J. C. (1994). New Withanolides from Salpichroa origanifolia. Journal of Natural Products, 57(12), 1741–1745. https://doi.org/10.1021/np50114a022 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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