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| CAS No.: | 6805-41-0 |
|---|---|
| Name: | Escin |
| Molecular Structure: | |
|
|
| Formula: | C55H86O24 |
| Molecular Weight: | 1131.26 |
| Synonyms: | Escigenin,3-(4-O-b-D-glucopyranosyl-2-O-b-D-xylopyranosyl-b-D-glucopyranuronoside),3-hydroxy-2-methylbutyrate, acetate (7CI);3,5-Epoxypicene, escin deriv.;Oleanane, escin deriv.;Aescin;Aescine;Aescusan;Escusan;Eskuzan;Flebostasin Retard;Venocin;b-Escinic acid; |
| EINECS: | 229-880-6 |
| Density: | 1.46 g/cm3 |
| Melting Point: | 224.5°C |
| Boiling Point: | 1140.6 °C at 760 mmHg |
| Flash Point: | 311.8 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-20/22 |
| Safety: | 22-24/25 |
| PSA: | 776.08000 |
| LogP: | -2.64220 |
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Chemistry
IUPAC Name: 6-[[(4S,6aR,6bS,8aR,14bR)-9-Acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Following is the structure of Escin (CAS NO.6805-41-0):
Empirical Formula: C55H86O24
Molecular Weight: 1131.2569 g/mol
Index of Refraction: 1.627
Molar Refractivity: 273.55 cm3
Molar Volume: 771.1 cm3
Density: 1.46 g/cm3
Flash Point: 311.8 °C
Surface Tension: 78.8 dyne/cm
Enthalpy of Vaporization of Escin (CAS NO.6805-41-0): 190.03 kJ/mol
Boiling Point of Escin (CAS NO.6805-41-0): 1140.6 °C at 760 mmHg
Appearance of Escin (CAS NO.6805-41-0): white powder
Canonical SMILES: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)
OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)
CO)OC(=O)C
Isomeric SMILES: CC=C(C)C(=O)OC1C([C@@]2(C(C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)
CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)
C)C)C2CC1(C)C)C)O)CO)OC(=O)C
InChI: InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,47?,48?,49?,51,52+,53+,54+,55-/m0/s1
InChIKey: AXNVHPCVMSNXNP-VJLKZOTMSA-N
Uses
Escin (CAS NO.6805-41-0) is responsible for most of its medicinal properties.It is a safe and effective treatment for chronic venous insufficiency. It induces release of prostaglandin,and also induces endothelial nitric oxide synthesis by making endothelial cells more permeable to calcium ions.Other possible mechanisms include serotonin antagonism and histamine antagonism and reduced catabolism of tissue mucopolysaccharides.
Toxicity Data With Reference
| 1. | orl-rat LD50:833 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),118. | ||
| 2. | ipr-rat LD50:10,150 µg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),118. | ||
| 3. | scu-rat LD50:150 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),118. | ||
| 4. | ivn-rat LD50:1600 µg/kg | BCFAAI Bollettino Chimico Farmaceutico. 115 (1976),272. | ||
| 5. | orl-mus LD50:165 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),118. | ||
| 6. | ipr-mus LD50:6700 µg/kg | NIIRDN Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-2. | ||
| 7. | scu-mus LD50:38,590 µg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),118. | ||
| 8. | ivn-mus LD50:2 mg/kg | BCFAAI Bollettino Chimico Farmaceutico. 115 (1976),272. |
RTECS: KF6296000
Safety Profile
Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. Experimental teratogenic effects. When heated to decomposition it emits acrid smoke and irritating fumes. See also α-ESCIN; β-ESCIN; ESCIN, SODIUM SALT; ESCIN TRIETHANOLAMINE SALT.
Hazard Codes: 
Xn
Risk Statements: 22-20/22
R22:Harmful if swallowed.
R20/22:Harmful by inhalation and if swallowed.
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: KF6296000
Specification
Escin , its cas register number is 6805-41-0. It also can be called Aescin ; Aescusan ; Amorphous aescin ; and Chestnuts extract; (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aS,9S,10S,12aR,14aR,14bS)-9-Acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid . Its classification code are Cardiovascular Agents; Drug / Therapeutic Agent; Natural Product and Reproductive Effect.
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