1.0 2016-05-22 05:40:24 UTC 2026-08-22 11:45:22 UTC Dihydroergocristine SmallMolecule Dihydroergocristine is an organic compound with the chemical formula C35H41N5O5. Dihydroergocristine belongs to the lysergic acids and derivatives, a subclass of ergoline and derivatives within the organic compounds. With an average molecular weight of 611.74 g/mol, Dihydroergocristine is a heavy molecule. This compound is identified as a peripheral vasodilator and is found in healthcare, pharmaceuticals, and veterinary products. The recorded route of exposure for this substance is oral. Dihydroergocristine interacts with 27 recorded protein targets. It acts as an agonist, antagonist, or modulator of 5-hydroxytryptamine receptor 1A (HTR1A), 5-hydroxytryptamine receptor 1B (HTR1B), 5-hydroxytryptamine receptor 1D (HTR1D), and 5-hydroxytryptamine receptor 3E (HTR3E), in addition to 23 other proteins. C35H41N5O5 611.743 611.31076944 (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid mesylate, dihydroergocristine 17479-19-5 [H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 DEQITUUQPICUMR-HJPBWRTMSA-N Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides Alkyl aryl ethers Carbonyl compounds Hydrocarbon derivatives Hydroxamic acids Organic oxides Organonitrogen compounds Organopnictogen compounds Phenol ethers Phenoxy compounds Alkyl aryl ether Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Ether Hydrocarbon derivative Hydroxamic acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol ether Phenoxy compound Phenylacetamide Aromatic homomonocyclic compounds aromatic ether hydroxamic acid Detected and Not Quantified Dihydroergocristine Drug Metabolism Action Pathway SMP0144980 logp 3.83 logp 3.58 ALOGPS logs -4.09 ALOGPS solubility 4.92e-02 g/l ALOGPS logp 2.16 ChemAxon pka_strongest_acidic 4.75 ChemAxon pka_strongest_basic 8.68 ChemAxon iupac (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid ChemAxon average_mass 611.743 ChemAxon mono_mass 611.31076944 ChemAxon smiles [H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C ChemAxon formula C35H41N5O5 ChemAxon inchi InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 ChemAxon inchikey DEQITUUQPICUMR-HJPBWRTMSA-N ChemAxon polar_surface_area 121.7 ChemAxon refractivity 168.8 ChemAxon polarizability 67.82 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72202ba798> DB13345 107715 96884 BE0004862 BE0000291 BE0000659 BE0000797 BE0000451 BE0000533 BE0000476 BE0000460 BE0000650 BE0000393 BE0000311 BE0000945 BE0000084 BE0000694 BE0000172 BE0001012 BE0000289 BE0000572 BE0000342 BE0000715 BE0000501 BE0000575 BE0000756 BE0000020 BE0000389 BE0000145 BE0000581