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    Negundoside

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 82451-20-5, 78xbw51xwi, (1s,4as,7s,7as)-1-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-4-carboxylic acid, Unii-78xbw51xwi, Negundoside [usp-rs], Schembl381311
    Molecular Formula
    C23H28O12
    Molecular Weight
    496.5  g/mol
    InChI Key
    RFCSGMIUBXUYSE-KLZCBZFCSA-N
    FDA UNII
    78XBW51XWI
    (1S,4aS,7S,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylic acid is a natural product found in Vitex negundo, Vitex limonifolia, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1
    2.1.3 InChI Key
    RFCSGMIUBXUYSE-KLZCBZFCSA-N
    2.1.4 Canonical SMILES
    CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=C(C=C4)O)O
    2.1.5 Isomeric SMILES
    C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=C(C=C4)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    78XBW51XWI
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 82451-20-5

    2. 78xbw51xwi

    3. (1s,4as,7s,7as)-1-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-4-carboxylic Acid

    4. Unii-78xbw51xwi

    5. Negundoside [usp-rs]

    6. Schembl381311

    7. Chembl519878

    8. Negundoside, Analytical Standard

    9. Zinc42889182

    10. (1s,4as,7s,7as)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-o-(4-hydroxybenzoyl)-.beta.-d-glucopyranosyl)oxy)-7-methylcyclopenta(c)pyran-4-carboxylic Acid

    11. (1s,4as,7s,7as)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-o-(4-hydroxybenzoyl)-beta-d-glucopyranosyl)oxy)-7-methylcyclopenta(c)pyran-4-carboxylic Acid

    12. Cyclopenta(c)pyran-4-carboxylic Acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-o-(4-hydroxybenzoyl)-.beta.-d-glucopyranosyl)oxy)-7-methyl-, (1s,4as,7s,7as)-

    13. Cyclopenta(c)pyran-4-carboxylic Acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-o-(4-hydroxybenzoyl)-.beta.-d-glucopyranosyl)oxy)-7-methyl-, (1s-(1.alpha.,4a.alpha.,7.alpha.,7a.alpha.))-

    14. Cyclopenta(c)pyran-4-carboxylic Acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-o-(4-hydroxybenzoyl)-beta-d-glucopyranosyl)oxy)-7-methyl-, (1s,4as,7s,7as)-

    15. Cyclopenta(c)pyran-4-carboxylic Acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-o-(4-hydroxybenzoyl)-beta-d-glucopyranosyl)oxy)-7-methyl-, (1s-(1alpha,4aalpha,7alpha,7aalpha))-

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 496.5 g/mol
    Molecular Formula C23H28O12
    XLogP3-0.1
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count7
    Exact Mass496.15807632 g/mol
    Monoisotopic Mass496.15807632 g/mol
    Topological Polar Surface Area192 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity823
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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