(2R,3S,5S,7R,8R,9E,11R,12R,13S,15S,16S,17R,18E,20E,22E)-リゾキシン

Rhizoxin

HCID 6437358
ノート反応
部分構造検索類似構造を探す

基本情報

CAS
90996-54-6
標準SMILES
CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1
InChIKey
OWPCHSCAPHNHAV-QIPOKPRISA-N
分子式
C35H47NO9
平均分子量
625.7 g/mol
単同位体質量
625.32508208

名称と識別子

優先名称
Rhizoxin
IUPAC
(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione
現地名
(2R,3S,5S,7R,8R,9E,11R,12R,13S,15S,16S,17R,18E,20E,22E)-リゾキシン
英語名
RHIZOXIN(S)
分子式
C35H47NO9
分子量
625.75

名称と別名

Rhizoxin90996-54-6Antibiotic WF-1360WF-1360C1V1Y784E4NSC-332598FR-900216CHEBI:72590DTXSID20897515(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dioneNSC332598(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0(3,5).0(11,13)]henicos-14-ene-6,19-dione
名称をさらに表示
(2R,3S,5S,7R,8R,9E,11R,12R,13S,15S,16S,17R,18E,20E,22E)-リゾキシンリゾキシン(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-ヒドロキシ-8-[(2S,3R,4E,6E,8E)-3-メトキシ-4,8-ジメチル-9-(2-メチル-1,3-オキサゾール-4-イル)ノナ-4,6,8-トリエン-2-イル]-11,16-ジメチル-4,7,12,18-テトラオキサテトラシクロ[15.3.1.03,5.011,13]ヘンイコサ-14-エン-6,19-ジオンE-87/101RHIZOXIN(S)rhizoxin from rhizopus sp.(2R,3S,5S,7R,8R,9E,11R,12R,13S,15S,16S,17R,18E,20E,22E)-Rhizoxin
(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-((2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl)-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo(15.3.1.0(3,5).0(11,13))henicos-14-ene-6,19-dione(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-((2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl)-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo(15.3.1.03,5.011,13)henicos-14-ene-6,19-dioneWF1360RefChem:179218DTXCID901326870NSC 332598BRN 5692896UNII-C1V1Y784E4

データベース識別子

CAS
90996-54-6
PubChem CID
6437358
DTXSID
DTXSID20897515
ChEMBL
CHEMBL379989
ChEBI
CHEBI:72590
UNII
C1V1Y784E4
Nikkaji
J261.799D

物性

構造計算による物性

XLogP
5.5
極性表面積
133 Ų
水素結合供与体数
1
水素結合受容体数
10
回転可能結合数
7
重原子数
45

実験および物理化学的性質

Solubility · 3 件

H2O < 1 (mg/mL)

MeOH > 50 (mg/mL)

CHC13 > 50 (mg/mL)

Optical Rotation(c = 0.5, CH3OH) [a]23D 160 ± 4°
Stability/Shelf Life · 1 件

Bulk: HPLC analysis indicated that the bulk chemical is unstable under both light and dark conditions at room temperature and at 50 °C. Freezer storage is recommended. Solution: The compound is unstable in a solution of DMF/H (40/60,v/v) through 72 hours. The t was 5.2 hours.

物理化学的性質

融点
131 · 131-135°
比旋光度
24 · D24 +155.5° (c = 0.8 in methanol)
沸点
664.44 °C · 664.44°C (rough estimate)
比重(密度)
1.1777 · 1.1777 (rough estimate)
屈折率
1.663 · 1.6630 (estimate)
貯蔵温度
-20 °C · -20°C

安全と法規制

安全データ

毒性
LD50 intraperitoneal in mouse: 2500ug/kg

化学と産業

薬理情報

MeSH Pharmacological Classification · 3 件

Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.

Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.

Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES.

サプライヤー6 社

广州伟伯科技有限公司[email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]

補足説明

定義ChEBI: An macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity.

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