1. chem960
  2. 11027-63-7
Introduction
Agnuside, a compound isolated from Vitex negundo, can down regulate the inflammatory mediators PGE2 and LTB4, reduce the expression of cytokines, and has anti arthritis activity
Names and Identifiers
  • Agnuside
  • Chasteberry Oil
  • [(1R,2S,6S,7S)-7-Hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]nona-4,8-dien-9-yl]methyl 4-hydroxybenzoate
  • [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
  • AGNUSIDE(P) PrintBack
  • VITICIS NEGUNDO OIL
  • (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-[[(4-hydroxybenzoyl)oxy]methyl]cyclopenta[c]pyran-1-yl β-D-glucopyranoside
  • Buddlejoside A
  • [ "" ]
  • Agnusid
  • Agnoside
  • Vitex Oil
  • AGNUSIDE(P)
  • Agnuside (25 mg)
  • AGNUSIDE WITH HPLC
  • [(4As,7aR)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopen
  • CID 129316897
  • [5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
  • AGNUSIDE
  • AGNUSIDE
  • chasteberry oil
  • chasteberry oil
  • [(1r,2s,6s,7s)-7-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]nona-4,8-dien-9-yl]methyl 4-hydroxybenzoate
  • Vitex negundo oil,Agnuside
  • OLEUMVITICISNEGUNDO Oil
  • (-)-Buddlejoside A
  • CHEMBL483223
  • NCGC00168851-01
  • [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
  • SCHEMBL382107
  • AS-79164
  • .BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL
  • ((1S,4AR,5S,7AS)-5-HYDROXY-1-(((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-7-YL)METHYL 4-HYDROXYBENZOATE
  • DTXSID10149191
  • AGNUSIDE [USP-RS]
  • CHEBI:2515
  • .BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL, (1.ALPHA.,4A.ALPHA.,5.ALPHA.,7A.ALPHA.)-
  • NCGC00168851-03
  • HY-N2518
  • DTXCID9071682
  • ((1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-7-yl)methyl 4-hydroxybenzoate
  • JB24Q0OT9G
  • CS-0022789
  • MFCD00210471
  • AKOS015896848
  • BRD-K25132901-001-01-5
  • UNII-JB24Q0OT9G
  • MEGxp0_000767
  • 11027-63-7
  • AGNUSIDE (USP-RS)
  • beta-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL
  • [(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
  • C09765
  • beta-D-GLUCOPYRANOSIDE, 1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(((4-HYDROXYBENZOYL)OXY)METHYL)CYCLOPENTA(C)PYRAN-1-YL, (1alpha,4Aalpha,5alpha,7Aalpha)-
  • ACon1_000039
  • NS00094617
  • Q16826128
  • Aucubigenin
  • 10-O-(4-Hydroxybenzoyl), 1-O-&#946
  • -D-glucopyranoside
  • MDL:MFCD21333314
  • InChIKey:GLACGTLACKLUJX-UHFFFAOYSA-N
  • Inchi:1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
  • SMILES:O(C1([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])C1([H])C2([H])C(C([H])([H])OC(C3C([H])=C([H])C(=C([H])C=3[H])O[H])=O)=C([H])C([H])(C2([H])C([H])=C([H])O1)O[H]
  • BRN:4925795
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 466.4g/mol
  • Surface Charge: 0
  • XLogP3: -1.1
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 11
  • Rotatable Bond Count: 7
  • Monoisotopic Mass: 466.147512g/mol
  • Monoisotopic Mass: 466.147512g/mol
  • Topological Polar Surface Area: 175Ų
  • Heavy Atom Count: 33
  • Complexity: 747
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1

Experimental Properties

  • LogP: -1.23120
  • PSA: 175.37000
  • Refractive Index: 1.68
  • Boiling Point: 785.5°C at 760 mmHg
  • Melting Point: 146°C
  • Vapor Pressure: 0.0±2.9 mmHg at 25°C
  • Flash Point: 273.5±26.4 °C
  • Solubility: 2.435e+004 mg/L @ 25 °C (est)
  • Color/Form: Powder
  • pka: 8.14±0.15(Predicted)
  • Optical Activity: [α]/D -98.0±5°, c = 0.1 in ethanol
  • Density: 1.6±0.1 g/cm3
Security Information
  • Symbol: GHS07
  • WGK Germany:3
  • Safety Instruction:26
  • खतरनाक माल साइन: Xi Xi
  • Hazardous Material transportation number:NONH for all modes of transport
  • Hazard Statement:H319
  • Warning Statement:P305+P351+P338
  • Storage Condition:−20°C
  • Hazard Category Code:36
  • Signal Word:Warning
Customs Data
  • HS CODE:29329990
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    (CAS:11027-63-7) Agnuside/OLEUM VITICIS NEGUNDO

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