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
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
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 8.11 8.11 8.11 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
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-HT6 5HT6R Rat 5-Hydroxytryptamine A pKi 8.14 8.14 8.14 Drug Central
α1B ADA1B Rat Adrenoceptors A pKi 8.05 8.05 8.05 Drug Central
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 8.1 8.1 8.1 Drug Central
β3 ADRB3 Human Adrenoceptors A pKi 8.25 8.25 8.25 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
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