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    Pectolinarin

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: 28978-02-1, Pectolinaroside, By44l9o1rr, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside, 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-
    Molecular Formula
    C29H34O15
    Molecular Weight
    622.6  g/mol
    InChI Key
    DUXQKCCELUKXOE-CBBZIXHGSA-N
    FDA UNII
    BY44L9O1RR
    pectolinarin is a natural product found in Kickxia elatine, Scoparia dulcis, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
    2.1.2 InChI
    InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
    2.1.3 InChI Key
    DUXQKCCELUKXOE-CBBZIXHGSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    BY44L9O1RR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

    2.3.2 Depositor-Supplied Synonyms

    1. 28978-02-1

    2. Pectolinaroside

    3. By44l9o1rr

    4. 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

    5. 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

    6. 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

    7. 4h-1-benzopyran-4-one, 7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

    8. C29h34o15

    9. Unii-by44l9o1rr

    10. Pectolinarin [inci]

    11. Chembl445978

    12. Pectolinarigenin-7-o-rutinoside

    13. Schembl14916947

    14. Dtxsid70951590

    15. Chebi:156327

    16. Hy-n0314

    17. Bdbm50046953

    18. S9054

    19. Stl564430

    20. Zinc49823152

    21. Akos030489916

    22. Ccg-270258

    23. 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

    24. As-78048

    25. Cs-0008812

    26. N2585

    27. Q15425291

    28. 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

    29. 4h-1-benzopyran-4-one, 7-[[6-o-(6-deoxy-a-l-mannopyranosyl)-ss-d-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-

    30. 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-1-benzopyran-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

    31. 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxo-4h-1-benzopyran-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside

    32. 7-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 622.6 g/mol
    Molecular Formula C29H34O15
    XLogP3-0.5
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count8
    Exact Mass622.18977037 g/mol
    Monoisotopic Mass622.18977037 g/mol
    Topological Polar Surface Area223 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity1000
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1