DIHYDROERGOTAMINE

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Synonyms
Status
Molecule Category Free-form
ATC N02CA01
UNII 436O5HM03C
EPA CompTox DTXSID6045614

Structure

InChI Key LUZRJRNZXALNLM-JGRZULCMSA-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[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChI
InChI=1S/C33H37N5O5/c1-32(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/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H37N5O5
Molecular Weight 583.69
AlogP 2.08
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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 3.7-27 28.18-208.93 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 72
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 72
Oryctolagus cuniculus
- - 28.18 - -
Rattus norvegicus
- - 56.23-208.93 - -

Related Entries

Cross References

Resources Reference
ChEBI 4562
ChEMBL CHEMBL1732
DrugBank DB00320
DrugCentral 888
FDA SRS 436O5HM03C
Human Metabolome Database HMDB0014465
Guide to Pharmacology 121
KEGG C07798
PDB 2GM
PharmGKB PA164743028
PubChem 10531
SureChEMBL SCHEMBL44931
ZINC ZINC000003978005
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