General Characteristics
| NatID | 1694 |
| Common Name | NatID_1694 |
| Molecular Formula | C31H48O9 |
| Chemical Class | Steroids and steroid derivatives > Hydroxysteroids |
| Molecular Weight | 564.330 g/mol |
| Other names | 866925-36-2 |
Representations
| Smiles | COC(=O)C[C@H]1OCC2([C@@H](C)O)[C@@H]1[C@]1(C)CC[C@@]3(C(=O)OC)[C@]4(O)CC(C)=CC[C@]4(C)CC[C@]3(C)[C@H]1[C@H](O)[C@@H]2O |
| Inchi | InChI=1S/C31H48O9/c1-17-8-9-26(3)10-12-28(5)23-21(34)24(35)29(18(2)32)16-40-19(14-20(33)38-6)22(29)27(23,4)11-13-30(28,25(36)39-7)31(26,37)15-17/h8,18-19,21-24,32,34-35,37H,9-16H2,1-7H3/t18-,19-,21+,22+,23+,24+,26-,27+,28-,29?,30+,31+/m1/s1 |
| Inchi Key | ROSROLOGQWRCGM-LKBXBXNZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.52 |
| TPSA | 142.75 |
| HBD | 4 |
| HBA | 9 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 40 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10414 | Galphimia glauca | No | Low | Herrera-Ruiz, M., González-Cortazar, M., Jiménez-Ferrer, E., Zamilpa, A., Álvarez, L., Ramírez, G., & Tortoriello, J. (2006). Anxiolytic Effect of Natural Galphimines from Galphimia glauca and their Chemical Derivatives. Journal of Natural Products, 69(1), 59–61. https://doi.org/10.1021/np050305x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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