General Information of the Compound
| Compound ID |
CP0045584
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| Compound Name |
(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione
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| Synonyms |
(5'A)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman 2,3-dihydroxybutanedioate(2:1)
12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione
Avetol
Cornutamin
Cornutamine
ERGOTAMINE (SEE ALSO: ERGOTAMINE TARTRATE (CAS 379-79-3))
ETIN
Ergam
Ergate
Ergomar
Ergomar (TN)
Ergonsvine
Ergostat
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha)-(9CI)
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
Ergotamin
Ergotamina [INN-Spanish]
Ergotamine
Ergotamine (INN)
Ergotamine [INN:BAN]
Ergotamine bitartrate
Ergotamine hemitartrate
Ergotamine tartrate
Ergotamine tartrate (VAN)
Ergotamine tartrate, Avetol, Cornutamin, Ergam, Ergotartrate
Ergotamine, tartrate (2:1)
Ergotamine, tartrate (2:1) (salt) (8CI)
Ergotaminum [INN-Latin]
Ergotartrate
Ergoton-A
Exmigra
Femergin;Gynergen
Gotamine tartrate
Lingraine
Lingran
Medihaler ergotamine
Migretamine
Neo-ergotin
Rigetamin
Secagyn
Secupan
Temigran
Wigrettes
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| Structure |
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| Formula |
C33H35N5O5
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| Molecular Weight |
581.673
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| Canonical SMILES |
CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
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| InChI |
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
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| InChIKey |
XCGSFFUVFURLIX-VFGNJEKYSA-N
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| CAS |
113-15-5
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT06079, ATP-dependent translocase ABCB1
Protein ID: PT00986, Cytochrome P450 3A4
Clinical Information about the Compound