General Characteristics
| NatID | 1693 |
| Common Name | NatID_1693 |
| Molecular Formula | C30H44O8 |
| Chemical Class | Steroids and steroid derivatives > Hydroxysteroids |
| Molecular Weight | 532.304 g/mol |
| Other names | 691407-17-7 |
Representations
| Smiles | COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O |
| Inchi | InChI=1S/C30H44O8/c1-17-9-10-25(3)11-13-27(5)22-21(33)23(34)28(18(2)31)16-38-20(32)8-7-19(28)26(22,4)12-14-29(27,24(35)37-6)30(25,36)15-17/h7-9,18-19,21-23,31,33-34,36H,10-16H2,1-6H3/t18-,19+,21+,22+,23+,25-,26+,27-,28-,29+,30+/m1/s1 |
| Inchi Key | HRMXSRHLUOTLBH-PJFLNFRUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.67 |
| TPSA | 133.52 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10413 | 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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