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辛伐他汀杂质H | 79952-42-4

辛伐他汀杂质H结构式图片|79952-42-4结构式图片
辛伐他汀杂质H
Monacolin J
79952-42-4
C19H28O4
320.423226356506
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:辛伐他汀杂质H结构式
9905162
辛伐他汀杂质H价格
简介
Monacolin J 是胆固醇合成抑制剂,能够抑制 HMG-CoA reductase 的活性。
名称和标识符
InChIKey ZDFOBOYQVYMVCW-IRUSZSJRSA-N
Inchi 1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1
SMILES C([C@H]1[C@@H](C)C=CC2=C[C@@H](C[C@@H]([C@H]12)O)C)C[C@H]1OC(=O)C[C@H](O)C1
别名信息
- 中文别名 -
  • 6(R)-[2-(8(S)-羟基]-2(S),6(R)-二甲基-1,2,6,7,8,8a(R)-六氢-1(S)-萘基]乙基-4(R)-羟基-3,4,5,6-四氢-2H-吡喃-2-酮
  • 6(R)-[2-(8(s)-羟基]-2(s),6(r)-二甲基-1,2,6,7,8,8a(r)-六氢-1(s)-萘]乙基-4(r)-羟基-3,4,5,6-四氢-2H-吡喃-2-酮
  • 辛伐他汀内酯二醇
  • 辛伐他汀杂质H
  • 洛伐他汀二醇内酯
- 英文别名 -
  • (4R,6R)-4-Hydroxy-6-(2-((1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl)tetrahydro-2H-pyran-2-one
  • 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy
  • (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
  • 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-h...
  • 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy-3,4,5,6-tetrahydro...
  • 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-py
  • 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-diMethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one
  • Antibiotic MB 530A
  • Monacolin J
  • (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one
  • (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one (ACI)
  • 2H-Pyran-2-one, 6-[2-(1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl)ethyl]tetrahydro-4-hydroxy-, [1S-[1α(4S*,6S*),2α,6β,8β,8aα]]- (ZCI)
  • Lovastatin diol lactone
  • Lovastatin Diol Lactone ((4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one)
  • HY-104051
  • 2H-PYRAN-2-ONE, 6-(2-((1S,2S,6R,8S,8AR)-1,2,6,7,8,8A-HEXAHYDRO-8-HYDROXY-2,6-DIMETHYL-1-NAPHTHALENYL)ETHYL)TETRAHYDRO-4-HYDROXY-, (4R,6R)-
  • SCHEMBL1820283
  • (4R,6R)-4-hydroxy-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}tetrahydro-2H-pyran-2-one
  • CHEBI:79034
  • CS-0027590
  • monacolin J lactone
  • Lovastatin Diol Lactone
  • 79952-42-4
  • 2H-Pyran-2-one, 6-(2-(1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl)ethyl)tetrahydro-4-hydroxy-
  • Q15720548
  • DTXSID801031414
  • monakolin j
  • UNII-P5IQ0SI56N
  • ES-2535
  • AKOS022183350
  • 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one
  • P5IQ0SI56N
  • Antibiotic MB 530A
  • Lovastatin diol lactone
物化性质
实验特性
LogP 2.59850
PSA 66.76000
熔点 128-131 ºC
溶解度 Very 微溶 (0.16 g/L) (25 ºC),
密度 1.17±0.1 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量 320.19900
氢键供体数量 2
氢键受体数量 4
可旋转化学键数量 3
同位素质量 320.19875937g/mol
重原子数量 23
复杂度 510
同位素原子数量 0
确定原子立构中心数量 7
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 2.3
拓扑分子极性表面积 66.8Ų
合成路线

合成路线:1 步

反应条件:
参考文献:
Purification and characterization of a lovastatin esterase from Clonostachys compactiuscula
Schimmel, Timothy G.; et al, Applied and Environmental Microbiology, 1997, 63(4), 1307-1311

合成路线:1 步

反应条件:
参考文献:
Double oxidation of the cyclic nonaketide dihydromonacolin L to monacolin J by a single cytochrome P450 monooxygenase, LovA
Barriuso, Jorge; et al, Journal of the American Chemical Society, 2011, 133(21), 8078-8081

合成路线:1 步

反应条件:
参考文献:
Engineered ethanol-driven biosynthetic system for improving production of acetyl-CoA derived drugs in Crabtree-negative yeast
By Liu, Yiqi et al, Metabolic Engineering, 2019, 54, 275-284

合成路线:1 步

反应条件:
参考文献:
Production by Clonostachys compactiuscula of a lovastatin esterase that converts lovastatin to monacolin J
Chen, Lin-Cheng; et al, Enzyme and Microbial Technology, 2006, 39(5), 1051-1059

合成路线:1 步

反应条件:
参考文献:
Transformations of cyclic nonaketides by Aspergillus terreus mutants blocked for lovastatin biosynthesis at the lovA and lovC genes
Sorensen, John L.; et al, Organic & Biomolecular Chemistry, 2003, 1(1), 50-59
专业数据库参考
PubChemId 9905162
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