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Verbascoside structure
Verbascoside structure

Verbascoside

Iupac Name:[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CAS No.: 61276-17-3
Molecular Weight:624.58714
Modify Date.: 2022-11-05 08:23
Introduction: Verbascoside is isolated from Lantana camara, acts as an ATP-competitive inhibitor of PKC, with an IC50 of 25 µM, and has antitumor, anti-inflammatory and antineuropathic pain activity. View more+
1. Names and Identifiers
1.1 Name
Verbascoside
1.2 Synonyms

(3,4-Dihydroxyphenyl)ethyl O-α-rhamnopyranosyl(1→3)-4-O-caffeoyl-β-D glucopyranoside Acteoside b-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl3-O-(6-deoxy-a-L-mannopyranosyl)-,4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)- Distinctive Active Powder SL Special Distinctive Phytostem Lilac Kusaginin NSC 603831 NSC603831 O′′′-Desarabinosyllavandulifolioside A Russetinol Stereospermin TJC 160 trans-Acteoside trans-Verbascoside β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-

1.3 CAS No.
61276-17-3
1.4 CID
5281800
1.5 EINECS(EC#)
612-110-1
1.6 Molecular Formula
C29H36O15 (isomer)
1.7 Inchi
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
1.8 InChkey
FBSKJMQYURKNSU-ZLSOWSIRSA-N
1.9 Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
1.10 Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
2. Properties
2.1 Density
1.6
2.1 Melting point
232℃
2.1 Boiling point
908.8 °C at 760 mmHg
2.1 Refractive index
1.689
2.1 Flash Point
294.7 °C
2.1 Precise Quality
624.20500
2.1 PSA
245.29000
2.1 logP
-1.01590
2.1 Appearance
White to Yellow to Orange powder to crystal
2.2 Storage
room temp
2.3 Chemical Properties
White solid
2.4 Color/Form
Powder
2.5 pKa
9.31±0.10(Predicted)
2.6 StorageTemp
Sealed in dry,Room Temperature
3. Safety and Handling
3.1 Safety Statements
24/25
3.1 WGK Germany
2
3.1 RTECS
LZ5786000
3.1 Specification

 Verbascoside , its cas register number is 61276-17-3. It also can be called Acteoside ; Kusaginin ; Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-beta-D- .

3.2 Toxicity
LD50 oral in rat: > 5gm/kg
4. 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

7. Other Information
7.0 Chemical Properties
White solid
8. Computational chemical data
  • Molecular Weight: 624.58714g/mol
  • Molecular Formula: C29H36O15
  • Compound Is Canonicalized: True
  • XLogP3-AA: -0.5
  • Exact Mass: 624.20542044
  • Monoisotopic Mass: 624.20542044
  • Complexity: 936
  • Rotatable Bond Count: 11
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 15
  • Topological Polar Surface Area: 245
  • Heavy Atom Count: 44
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
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