基本情報
- CAS
55965-63-4- 標準SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
IYVFNTXFRYQLRP-VVSTWUKXSA-N- 分子式
- C33H42O19
- 平均分子量
- 742.7 g/mol
- 単同位体質量
- 742.23202911
概要
Troxerutin has been used in trials studying the treatment of Chronic Venous Insufficiency.
名称と識別子
- 優先名称
- Troxerutin
- IUPAC
- 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
名称と別名
Troxerutin7085-55-4TroxerutineVitamin P4Venoruton P4Troxerutina3',4',7-Tris(hydroxyethyl)rutinTroxerutinumDTXSID4045929Z 60003',4',7-trihydroxyethylrutin7Y4N11PXO8
名称をさらに表示
Z-6000NSC-758937DTXCID20259293',4',7-tris(O-(2-hydroxyethyl))rutin2-(3,4-Bis(2-hydroxyethoxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-(2-hydroxy ethoxy)-4H-1-benzopyran-4-one2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-4H-chromen-4-oneRefChem:192282
データベース識別子
- CAS
55965-63-4、7085-55-4- PubChem CID
- 5486699
- DTXSID
DTXSID4045929- ChEMBL
CHEMBL3182320- UNII
- 7Y4N11PXO8
- EC Number
- 230-389-4
- Nikkaji
- J9.645H
物性
構造計算による物性
- XLogP
- -2.4
- 極性表面積
- 293 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 19
- 回転可能結合数
- 15
- 重原子数
- 52
- 形式電荷
- 0
- 複雑度
- 1,170
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsSkin conditioning
Melting Point181 °C
Physical DescriptionSolid
Collision Cross Section259 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 70.8% (63 of 89) of all reports.
Warning
H302 (29.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-
Troxerutin: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesAcute Tox. 4 (29.2%)
化学と産業
薬理情報
ATC Code
C05CA04
C - Cardiovascular system
QC - Cardiovascular system
MeSH Pharmacological ClassificationAgents that prevent BLOOD CLOTTING.
用途と製造
UsesUse (kg; approx.) in Germany (2009): >2500
Use ClassificationCosmetics -> Skin conditioning
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