DIHYDROERGOCRISTINE
| SMILES | CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O |
| InChIKey | DEQITUUQPICUMR-HJPBWRTMSA-N |
Chemical properties
| Hydrogen bond acceptors | 6 |
| Hydrogen bond donors | 3 |
| Rotatable bonds | 5 |
| Molecular weight (Da) | 611.3 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | No |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 7.96 | 7.96 | 7.96 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.9 | 8.9 | 8.9 | ChEMBL |
| 5-HT4 | 5HT4R | Guinea pig | 5-Hydroxytryptamine | A | pKi | 6.09 | 6.09 | 6.09 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pKi | 9.18 | 9.18 | 9.18 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.44 | 8.44 | 8.44 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.44 | 8.44 | 8.44 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.9 | 8.9 | 8.9 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.61 | 5.61 | 5.61 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 9.38 | 9.38 | 9.38 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 9.13 | 9.13 | 9.13 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pKi | 6.23 | 6.23 | 6.23 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 7.72 | 7.72 | 7.72 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.38 | 8.38 | 8.38 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.9 | 6.9 | 6.9 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pKi | 9.11 | 9.11 | 9.11 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.37 | 8.37 | 8.37 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pKi | 6.46 | 6.46 | 6.46 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pKi | 9.31 | 9.31 | 9.31 | ChEMBL |
| 5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.08 | 8.08 | 8.08 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 8.16 | 8.16 | 8.16 | Drug Central |
| α1D | ADA1D | Human | Adrenoceptors | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
| α2A | ADA2A | Human | Adrenoceptors | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
| α2B | ADA2B | Human | Adrenoceptors | A | pKi | 8.07 | 8.07 | 8.07 | Drug Central |
| α2C | ADA2C | Human | Adrenoceptors | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
| D1 | DRD1 | Human | Dopamine | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
| μ | OPRM | Human | Opioid | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| 5-HT4 | 5HT4R | Guinea pig | 5-Hydroxytryptamine | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
| α1B | ADA1B | Rat | Adrenoceptors | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
| 5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 8.1 | 8.1 | 8.1 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pIC50 | 7.62 | 7.62 | 7.62 | ChEMBL |
| α1B | ADA1B | Rat | Adrenoceptors | A | pIC50 | 8.64 | 8.64 | 8.64 | ChEMBL |
| 5-HT4 | 5HT4R | Guinea pig | 5-Hydroxytryptamine | A | pIC50 | 5.31 | 5.31 | 5.31 | ChEMBL |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.79 | 8.79 | 8.79 | ChEMBL |
| α1D | ADA1D | Human | Adrenoceptors | A | pIC50 | 8.13 | 8.13 | 8.13 | ChEMBL |
| α2B | ADA2B | Human | Adrenoceptors | A | pIC50 | 8.1 | 8.1 | 8.1 | ChEMBL |
| α2C | ADA2C | Human | Adrenoceptors | A | pIC50 | 8.06 | 8.06 | 8.06 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pIC50 | 5.48 | 5.48 | 5.48 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 9.14 | 9.14 | 9.14 | ChEMBL |
| α2A | ADA2A | Human | Adrenoceptors | A | pIC50 | 8.7 | 8.7 | 8.7 | ChEMBL |
| D1 | DRD1 | Human | Dopamine | A | pIC50 | 5.93 | 5.93 | 5.93 | ChEMBL |
| 5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pIC50 | 7.38 | 7.38 | 7.38 | ChEMBL |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pIC50 | 8.18 | 8.18 | 8.18 | ChEMBL |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pIC50 | 6.62 | 6.62 | 6.62 | ChEMBL |
| D3 | DRD3 | Human | Dopamine | A | pIC50 | 8.64 | 8.64 | 8.64 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pIC50 | 7.82 | 7.82 | 7.82 | ChEMBL |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 5.0 | 5.2 | 5.7 | ChEMBL |
| μ | OPRM | Human | Opioid | A | pIC50 | 6.07 | 6.07 | 6.07 | ChEMBL |
| D2 | DRD2 | Human | Dopamine | A | pIC50 | 8.83 | 8.83 | 8.83 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pIC50 | 8.04 | 8.04 | 8.04 | Drug Central |
| α1A | ADA1A | Rat | Adrenoceptors | A | pIC50 | 8.06 | 8.06 | 8.06 | Drug Central |