3D Mol Similar

Astragaloside IV

: Iupac Name：(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; CAS No.: 84687-43-4; Molecular Weight：784.981; Modify Date.: 2023-02-11 20:26; Introduction: vasodilator, antihypertensive, antiaging Astragaloside IVSupplier View more+

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1. Names and Identifiers

: 1.1 Name; Astragaloside IV; 1.2 Synonyms; (3Β,6α,9Β,16Β,20R,24S)-16,25-Dihydroxy-3-(Β-D-xylopyranosyloxy)-20,24-epoxy-9,19-cyclolanostan-6-yl Β-D-glucopyranoside (5ξ,6β,8ξ,9ξ,16α,20R,24S)-16,25-Dihydroxy-3-(β-D-xylopyranosyloxy)-20,24-epoxy-9,19-cyclolanostan-6-yl β-D-glucopyranoside 16,25-Dihydroxy-3-(pentopyranosyloxy)-20,24-epoxy-9,19-cyclolanostan-6-yl hexopyranoside 20,24-epoxy-16,25-dihydroxy-3-(β-D- 2-Hydroxy-1-(5-(1-hydroxy-1-methylethyl)-2-methyltetrahydro-2-furanyl)-3a,6,6,12a-tetramethyl-7-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-5-yl hexopyranoside ASTRAGALOSIDE AstragalosideIV/CH83947 AstragalosideIV/CH90651 Astragalus extract Astragalus Polysaccharides Astrasieversianin XIV beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl cyclosieversioside F cyclosiversioside F Hexopyranoside, 20,24-epoxy-16,25-dihydroxy-3-(pentopyranosyloxy)-9,19-cyclolanostan-6-yl MFCD07368617 xylopyranosyloxy)-9,19-cyclolanostan-6-yl β-D-Glucopyranoside, (3β,6α,16β,20R,24S)- β-D-Glucopyranoside, (3β,6α,16β,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(β-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl Β-D-Glucopyranoside, (3Β,6α,9Β,16Β,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(Β-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl β-D-Glucopyranoside, (5ξ,6β,8ξ,9ξ,16α,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(β-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl; View all

1.3 CAS No.: 84687-43-4

1.4 CID: 13943297

1.5 EINECS(EC#): 617-610-3

1.6 Molecular Formula: C41H68O14 (isomer)

1.7 Inchi: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1

1.8 InChIkey: QMNWISYXSJWHRY-YLNUDOOFSA-N

1.9 Canonical Smiles: CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C

1.10 Isomers Smiles: C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O

2. Properties

2.1 Density: 1.39

2.1 Melting point: 295-296℃

2.1 Boiling point: 895.7 °C at 760 mmHg

2.1 Refractive index: 1.62

2.1 Flash Point: 895.7 °C at 760 mmHg

2.1 Precise Quality: 784.46100

2.1 PSA: 228.22000

2.1 logP: 0.72410

2.1 Appearance: hydroscopic brown or yellow powder

2.2 Color/Form: Powder

2.3 pKa: 12.91±0.70(Predicted)

2.4 Water Solubility: Transport Information: OTH
Hazard Symbols:UN NO.
particular:particular

2.5 StorageTemp: -20°C

3. Use and Manufacturing

3.1 Usage: vasodilator, antihypertensive, antiaging Astragaloside IVSupplier

4. Safety and Handling

4.1 Risk Statements: S22-S24/25

4.1 Safety Statements: S22;S24/25

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 Safety: Safety Statements:22-24/25
22:Do not breathe dust
24/25:Avoid contact with skin and eyes

4.2 Specification

The Astragaloside IV, with its cas register number 84687-43-4, has other names as 9,19-cyclolanostane-beta-d-glucopyranoside; astragaloside; astragalosideiv/ch83947; astragalosideiv/ch90651; astrasieversianin xiv; astragaloside iv; 20,24-epoxy-16,25-dihydroxy-3-(β-d-; xylopyranosyloxy)-9,19-cyclolanostan-6-yl.

The characteristics of this chemical are as below: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)#H bond acceptors: 14; (6)#H bond donors: 9; (7)#Freely Rotating Bonds: 16; (8)Polar Surface Area: 228.22; (9)Index of Refraction: 1.62; (10)Molar Refractivity: 197.78 cm³; (11)Molar Volume: 562.5 cm³; (12)Polarizability: 78.4× 10^-24 cm³; (13)Surface Tension: 70.9 dyne/cm; (14)Density: 1.39 g/cm³; (15)Flash Point: 495.5 °C; (16)Enthalpy of Vaporization: 147.85 kJ/mol; (17)Boiling Point: 895.7 °C at 760 mmHg.

This is a kind of brownish yellow powder. And it is the quality control components in the herbal medicine Astragalus Membranaceus, and it has the function of improving immunity of the organism, clear the free radical, protect the cardiocytes, strengthen the myocardium, deduce the myocardial ischemia, resist the cardiac failure, and so on.

When using this chemical, you should be very cautious. Do not breathe dust and try to avoid contacting with skin and eyes. As to its product categories, there are various, including sugars, carbohydrates & glucosides; the group of astralosides; a; alphabetic; AR to AZ.

Additionally, you could convert the following data information to obtain the molecular structure:
(1)SMILES:O[C@H]8[C@H](O[C@H]3CC[C@@]27C[C@@]47CC[C@]5(C)[C@H]([C@@H](O)C[C@@]5(C)C4C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C3(C)C)[C@@]6(C)CC[C@H](O6)C(C)(C)O)OC[C@@H](O)[C@@H]8O
(2)InChI:InChI=1/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23?,24-,25-,26-,27+,28-,29+,30+,31-,32?,33-,34+,37+,38-,39+,40-,41+/m0/s1
(3)InChIKey:QMNWISYXSJWHRY-XWJCTJPOBO

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. Other Information

6.0 Mesh Entry Terms: 3beta,6alpha,16beta,20R,24S; astragaloside IV of astragaloside A

6.1 Outline: Astragaloside IV is a cycloartane-type triterpene glycosides, it is one of the main active ingredients of traditional Chinese medicine Astragalus membranaceus, whose content is the main criteria for evaluation of the quality merits of Astragalus membranaceus. Astragaloside IV has effects in anti-tumor, anti-inflammatory, antioxidant, hypoglycemic, myocardial protection, anti-viral myocarditis, protecting brain tissue and anti-hepatitis B virus etc., and it has a wide range of pharmacological effects and very bright application.

6.2 Astragalus Extract: Astragalus extracts are the extraction of raw material products of dry roots of Astralgus membranceus (Fisch) Bge Var. Mongholicus (Bye).
[Crude Medicine Resources] There are about 1600 species under genus Astragalus in the world, and more than 200 species in China, among which about seven species used as medicines. Astragalus membranacus mainly distributes in Heilongjiang, Liaoning, Inner Mongolia, Hebei, Shandong, Shanxi, Shaanxi, Ningxia, Gansu, Qinghai, Xinjiang, Sichuan and Yunnan in China, and it also has distribution in Mongolia, North Korea and Russia. Radix Astragali mainly distributes in the Great Khingan, Nenjiang, Aihun, Sunwu, Morin Dawa banner in Inner Mongolia. Ninggu Astragali mainly distributes in Ning'an of Heilongjiang Province, Dongning, Linkou, Muling, Hailin. Zhenggu Astragali mainly distributes in Hebei, Zhangjiakou areas. Astragalus mongolicus mainly distributes in Jilin, Hebei, Shanxi and Inner Mongolia of China, and it also has distribution in Mongolia and Russia. The wild resources of Astragalus have been rare in China, with Astragalus membranacus and Astragalus mongolicus falling into the third-ranking national protection category. At present most Astragalus for medicinal use are cultivars, which are mainly produced in Hunyuan, Fanshi, Ying county, Dai county, Guangling of Shanxi, Guyang, Wuchuan, Zhuozi of Inner Mongolia, Heilongjiang and Jilin provinces.
[Main Components]Astragaloside IV, flavonoids, polysaccharides, amino acids, organic acids, trace elements, riboflavin, folic acid, vitamin P, sitosterol, lupeol, n-hexadecyl alcohol etc.

Figure 1. Astragalus membranaceus; View all

6.3 Uses: vasodilator, antihypertensive, antiaging

7. Computational chemical data

Molecular Weight: 784.981g/mol
Molecular Formula: C₄₁H₆₈O₁₄
Compound Is Canonicalized: True
XLogP3-AA: 1.3
Exact Mass: 784.46090684
Monoisotopic Mass: 784.46090684
Complexity: 1460
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 9
Hydrogen Bond Acceptor Count: 14
Topological Polar Surface Area: 228
Heavy Atom Count: 55
Defined Atom Stereocenter Count: 21
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAGAAAAaIAAAA0aMECBgAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

8. Question & Answer

What is the role of Astragaloside IV in antiviral activity? May 14 2023
Astragaloside IV is a highly purified drug extracted from Astragalus. It is divided into Astragaloside I, Astragaloside II, and Astragaloside IV. Among them, Astragaloside IV, also known as "super Ast..
What are the main functions and usage of Astragaloside IV? Apr 17 2022
Main Components Astragaloside IV Main Functions The main active ingredients in Astragaloside IV are polysaccharides and astragaloside. Astragaloside IV, also known as "super astragalus polysaccharide,..
Effect of astragaloside IV on kidney injury in mice May 01 2021
Astragaloside IV is a bioactive saponin first isolated from the dried plant roots of the genus Astragalus, which is used in traditional Chinese medicine. It dose-dependently inhibits human adenovirus ..
Can Astragaloside IV Protect Against Kidney Injury? Sep 11 2019
Astragaloside IV, a bioactive saponin derived from the roots of the Astragalus plant, has been traditionally used in Chinese medicine. It has been found to inhibit human adenovirus type 3 (HAdV-3) and..

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Astragaloside IV