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Name | ERGOTAMINE |
---|---|
Molecular formula | C33H35N5O5 |
IUPAC name | (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
Molecular weight | 581.673 |
Hydrogen bond acceptor | 6 |
Hydrogen bond donor | 3 |
XlogP | 2.0 |
Synonyms | Gotamine tartrate LS-564 (5''alpha)-5''-benzyl-12''-hydroxy-2''-methyl-3'',6'',18-trioxoergotaman SCHEMBL1483 Avetol [ Show all ] |
Inchi Key | XCGSFFUVFURLIX-VFGNJEKYSA-N |
Inchi ID | InChI=1S/C33H35N5O5/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/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 |
PubChem CID | 8223 |
ChEMBL | CHEMBL442 |
IUPHAR | 149 |
BindingDB | 50027065 |
DrugBank | DB00696 |
Structure | ![]() |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
388271 | 5-hydroxytryptamine receptor 1A | P19327 | Htr1a | Rattus norvegicus (Rat) | 422 |
388290 | 5-hydroxytryptamine receptor 1A | P08908 | HTR1A | Homo sapiens (Human) | 422 |
388261 | 5-hydroxytryptamine receptor 1B | P28222 | HTR1B | Homo sapiens (Human) | 390 |
388276 | 5-hydroxytryptamine receptor 1B | P28564 | Htr1b | Rattus norvegicus (Rat) | 386 |
388249 | 5-hydroxytryptamine receptor 1D | P28221 | HTR1D | Homo sapiens (Human) | 377 |
388279 | 5-hydroxytryptamine receptor 1D | P28565 | Htr1d | Rattus norvegicus (Rat) | 374 |
388282 | 5-hydroxytryptamine receptor 1D | P11614 | HTR1D | Canis lupus familiaris (Dog) | 377 |
388263 | 5-hydroxytryptamine receptor 1E | P28566 | HTR1E | Homo sapiens (Human) | 365 |
388286 | 5-hydroxytryptamine receptor 1F | P30940 | Htr1f | Rattus norvegicus (Rat) | 366 |
388289 | 5-hydroxytryptamine receptor 1F | P30939 | HTR1F | Homo sapiens (Human) | 366 |
388291 | 5-hydroxytryptamine receptor 1F | Q02284 | Htr1f | Mus musculus (Mouse) | 366 |
388268 | 5-hydroxytryptamine receptor 2A | P28223 | HTR2A | Homo sapiens (Human) | 471 |
555244 | 5-hydroxytryptamine receptor 2A | P14842 | Htr2a | Rattus norvegicus (Rat) | 471 |
388270 | 5-hydroxytryptamine receptor 2B | P41595 | HTR2B | Homo sapiens (Human) | 481 |
388250 | 5-hydroxytryptamine receptor 2C | P28335 | HTR2C | Homo sapiens (Human) | 458 |
388258 | 5-hydroxytryptamine receptor 2C | P08909 | Htr2c | Rattus norvegicus (Rat) | 460 |
388287 | 5-hydroxytryptamine receptor 4 | O70528 | HTR4 | Cavia porcellus (Guinea pig) | 388 |
388252 | 5-hydroxytryptamine receptor 5A | P47898 | HTR5A | Homo sapiens (Human) | 357 |
388259 | 5-hydroxytryptamine receptor 5A | P35364 | Htr5a | Rattus norvegicus (Rat) | 357 |
388277 | 5-hydroxytryptamine receptor 5A | P30966 | Htr5a | Mus musculus (Mouse) | 357 |
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