rauwolscine
| SMILES | COC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 |
| InChIKey | BLGXFZZNTVWLAY-DIRVCLHFSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 1 |
| Molecular weight (Da) | 354.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | No |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| A2B | AA2BR | Rat | Adenosine | A | pKd | 7.02 | 7.44 | 7.86 | ChEMBL |
| α1A | ADA1A | Bovine | Adrenoceptors | A | pKi | 6.03 | 6.03 | 6.03 | ChEMBL |
| α1B | ADA1B | Human | Adrenoceptors | A | pKi | 5.64 | 7.73 | 9.22 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 9.0 | 9.0 | 9.0 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.34 | 8.34 | 8.34 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKd | 7.4 | 7.4 | 7.4 | ChEMBL |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 6.5 | 6.95 | 7.4 | Guide to Pharmacology |
| 5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 7.8 | 7.8 | 7.8 | Guide to Pharmacology |
| 5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 5.4 | 5.45 | 5.5 | Guide to Pharmacology |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKd | 8.4 | 8.4 | 8.4 | Guide to Pharmacology |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 7.8 | 8.1 | 8.4 | Guide to Pharmacology |
| α1A | ADA1A | Human | Adrenoceptors | A | pKi | 5.36 | 5.36 | 5.36 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 5.88 | 7.17 | 8.46 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKd | 9.5 | 9.5 | 9.5 | Guide to Pharmacology |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.4 | 8.4 | 8.4 | Guide to Pharmacology |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.33 | 8.33 | 8.33 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKd | 9.4 | 9.4 | 9.4 | Guide to Pharmacology |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.3 | 8.3 | 8.3 | Guide to Pharmacology |
| α2C | ADA2C | Human | Adrenoceptors | A | pKd | 9.9 | 9.9 | 9.9 | Guide to Pharmacology |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 9.1 | 9.1 | 9.1 | Guide to Pharmacology |
| α1D | ADA1D | Rat | Adrenoceptors | A | pKi | 7.46 | 7.46 | 7.46 | ChEMBL |
| α2A | ADA2A | Bovine | Adrenoceptors | A | pKi | 7.75 | 8.11 | 8.47 | ChEMBL |
| 5-HT2B | 5HT2B | Rat | 5-Hydroxytryptamine | A | pKi | 7.4 | 7.4 | 7.4 | Guide to Pharmacology |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 7.8 | 7.8 | 7.8 | ChEMBL |