基本情報
- CAS
88660-47-3- 標準SMILES
CC[C@@H](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- InChIKey
SBFXHXZNBNFPHV-PXXBSISHSA-N- 分子式
- C32H43N5O5
- 平均分子量
- 577.7 g/mol
- 単同位体質量
- 577.32641949
概要
Epicriptine is a peptide ergot alkaloid.
名称と識別子
- 優先名称
- Epicriptine
- IUPAC
- (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-[(2R)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
- 英語名
- Epicriptine
- 分子式
- C32H43N5O5
- 分子量
- 577.722
名称と別名
Epicriptine88660-47-3EpicriptinaEpicriptinumEpicryptineEpicriptine [INN]Epicriptinum [Latin]Epicriptina [Spanish]dihydro-beta-ergocryptinedihydro-.beta.-ergocryptine5M64643B5U(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-[(2R)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
名称をさらに表示
DCN 203-922(R)-9,10-Dihydro-β-ergocryptineErgotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-[(1R)-1-methylpropyl]-, (5'α,10α)-(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-10b-hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide(α-dihydroergocryptine),(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-10b-hydroxy-2-(1-methylethyl)-5-[(1RS-1-methylpropyl]-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide (β-dihydroergocryptine or epicriptine),
Epicriptinum (Latin)9,10-.ALPHA.-DIHYDRO-13'-EPI-.BETA.-ERGOCRYPTINEERGOTAMAN-3',6',18-TRIONE, 9,10-DIHYDRO-12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(1-METHYLPROPYL)-, (5'.ALPHA.(R),10.ALPHA.)-CHEBI:59925(6aR,9R,10aR)-N-((1S,2S,4R,7S)-7-((2R)-butan-2-yl)-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo(4,3-fg)quinoline-9-carboxamideRefChem:5909269,10-ALPHA-DIHYDRO-13'-EPI-BETA-ERGOCRYPTINEERGOTAMAN-3',6',18-TRIONE, 9,10-DIHYDRO-12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(1-METHYLPROPYL)-, (5'ALPHA(R),10ALPHA)-
データベース識別子
- CAS
88660-47-3- PubChem CID
- 65667
- DTXSID
DTXSID601024730- ChEMBL
CHEMBL2106411- ChEBI
CHEBI:135927- UNII
- 5M64643B5U
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 118 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 5
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 1,130
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
物理化学的性質
- 沸点
- 848.4 · 848.4±65.0 °C(Predicted)
- 比重(密度)
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 9.62 · 9.62±0.60(Predicted)
化学と産業
薬理情報
Protein BindingPlease refer to [DB01049] and to know more about the isomer please refer to [DB11274].
PharmacodynamicsPlease refer to [DB01049] and to know more about the isomer please refer to [DB11274].
Mechanism of Action
Epicriptine effect is mainly due to the agonistic activity on dopamine receptor. This activity is categorized as part of the ergoline class which is defined as a producer of a vasoconstrictive effect. Please refer to [DB01049] and to know more about the isomer please refer to [DB11274].
Biological Half-LifePlease refer to [DB01049] and to know more about the isomer please refer to [DB11274].
Metabolism/MetabolitesPlease refer to [DB01049] and to know more about the isomer please refer to [DB11274].
Absorption, Distribution and Excretion
Please refer to [DB01049] and to know more about the isomer please refer to [DB11274].
Please refer to [DB01049] and to know more about the isomer please refer to [DB11274].
Please refer to [DB01049] and to know more about the isomer please refer to [DB11274].
Please refer to [DB01049] and to know more about the isomer please refer to [DB11274].
応用分野
使用(R)-9,10-Dihydro-β-ergocryptinen is a dopaminomimetic compound, a hormone-lowering effect drug, which possess a prolactin suppressant.
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