ERGOTAMINE TARTRATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII MRU5XH3B48
Parent Compound: ERGOTAMINE

Structure

InChI Key CJMJLDQKTOJACI-SEUSHGJOSA-N
Smiles CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O
InChI
InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;/m11./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C70H76N10O16
Molecular Weight 1313.43
AlogP 1.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 118.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Bioactivity

Mechanism of Action Action Reference
Adrenergic receptor alpha agonist AGONIST ISBN PubMed DailyMed
Protein: Adrenergic receptor alpha
Description: Alpha-2A adrenergic receptor
Organism : Homo sapiens
P08913 ENSG00000150594
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: Adrenergic receptor alpha
Description: Alpha-1D adrenergic receptor
Organism : Homo sapiens
P25100 ENSG00000171873
Protein: Serotonin 1d (5-HT1d) receptor
Description: 5-hydroxytryptamine receptor 1D
Organism : Homo sapiens
P28221 ENSG00000179546
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
Assay Description Organism Bioactivity Reference
Inhibition of mouse Ido2 transfected in HEK293T cells using L-tryptophan as substrate assessed as kynurenine formation at 20 uM after 45 mins by spectrophotometric analysis relative to control Mus musculus 55.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2448612
FDA SRS MRU5XH3B48
PubChem 9787
SureChEMBL SCHEMBL12481537
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