ERGOLOID MESYLATES

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
ATC C04AE01
UNII X3S33EX3KW
EPA CompTox DTXSID5031428

Structure

InChI Key PBKVEOSEPXMKDN-LZHUFOCISA-N
Smiles CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.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.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChI
InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S/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;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;4*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);4*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+;;;;/m1111..../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C134H184N20O32S4
Molecular Weight 2715.32

Pharmacology

Mechanism of Action Action Reference
Adrenergic receptor alpha antagonist ANTAGONIST PubMed

Target Conservation

Protein: Serotonin 1a (5-HT1a) receptor
Description: 5-hydroxytryptamine receptor 1A
Organism : Homo sapiens
P08908 ENSG00000178394
Protein: Adrenergic receptor alpha
Description: Alpha-2A adrenergic receptor
Organism : Homo sapiens
P08913 ENSG00000150594
Protein: Dopamine receptor
Description: D(2) dopamine receptor
Organism : Homo sapiens
P14416 ENSG00000149295
Protein: Adrenergic receptor alpha
Description: Alpha-2B adrenergic receptor
Organism : Homo sapiens
P18089 ENSG00000274286
Protein: Adrenergic receptor alpha
Description: Alpha-2C adrenergic receptor
Organism : Homo sapiens
P18825 ENSG00000184160
Protein: Dopamine receptor
Description: D(1A) dopamine receptor
Organism : Homo sapiens
P21728 ENSG00000184845
Protein: Dopamine receptor
Description: D(4) dopamine receptor
Organism : Homo sapiens
P21917 ENSG00000069696
Protein: Dopamine receptor
Description: D(1B) dopamine receptor
Organism : Homo sapiens
P21918 ENSG00000169676
Protein: Adrenergic receptor alpha
Description: Alpha-1D adrenergic receptor
Organism : Homo sapiens
P25100 ENSG00000171873
Protein: Serotonin 1b (5-HT1b) receptor
Description: 5-hydroxytryptamine receptor 1B
Organism : Homo sapiens
P28222 ENSG00000135312
Protein: Adrenergic receptor alpha
Description: Alpha-1A adrenergic receptor
Organism : Homo sapiens
P35348 ENSG00000120907
Protein: Adrenergic receptor alpha
Description: Alpha-1B adrenergic receptor
Organism : Homo sapiens
P35368 ENSG00000170214
Protein: Dopamine receptor
Description: D(3) dopamine receptor
Organism : Homo sapiens
P35462 ENSG00000151577

Cross References

Resources Reference
CAS NUMBER 8067-24-1
ChEMBL CHEMBL2311030
FDA SRS X3S33EX3KW
CONTENTS