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    Saikosaponin D

    ANALYTICAL

    PharmaCompass
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    2D Structure
    Also known as: 20874-52-6, Beta-d-galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-o-beta-d-glucopyranosyl-, Ur635j3f00, (2s,3r,4s,5s,6r)-2-[(2r,3r,4s,5s,6r)-3,5-dihydroxy-2-[[(1s,2r,4s,5r,8r,9r,10s,13s,14r,17s,18r)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Saikosaponins, Saikosaponin d from bupleurum falcatnum
    Molecular Formula
    C42H68O13
    Molecular Weight
    781.0  g/mol
    InChI Key
    KYWSCMDFVARMPN-LCSVLAELSA-N
    FDA UNII
    UR635J3F00
    saikosaponin d is a natural product found in Bupleurum kunmingense, Bupleurum kaoi, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    2.1.2 InChI
    InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
    2.1.3 InChI Key
    KYWSCMDFVARMPN-LCSVLAELSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    UR635J3F00
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Saikosaponin A

    2. Saikosaponin B

    3. Saikosaponin B1

    4. Saikosaponin B2

    5. Saikosaponin B3

    6. Saikosaponin B4

    7. Saikosaponin C

    8. Saikosaponin K

    9. Saikosaponin L

    10. Saikosaponins

    2.3.2 Depositor-Supplied Synonyms

    1. 20874-52-6

    2. Beta-d-galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-o-beta-d-glucopyranosyl-

    3. Ur635j3f00

    4. (2s,3r,4s,5s,6r)-2-[(2r,3r,4s,5s,6r)-3,5-dihydroxy-2-[[(1s,2r,4s,5r,8r,9r,10s,13s,14r,17s,18r)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

    5. Saikosaponins

    6. Saikosaponin D From Bupleurum Falcatnum

    7. Schembl929710

    8. Unii-ur635j3f00

    9. Chembl3613719

    10. Dtxsid301317467

    11. (2s,3r,4s,5s,6r)-2-[(2r,3r,4s,5s,6r)-3,5-dihydroxy-2-[hydroxy-(hydroxymethyl)-hexamethyl-[?]yl]oxy-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

    12. Hy-n0250

    13. Mfcd09028095

    14. S5454

    15. Akos016034270

    16. Zinc247647500

    17. Ccg-270465

    18. Cs-0008281

    19. N1887

    20. Q-100262

    21. Q27291219

    22. .beta.-d-galactopyranoside, (3.beta.,4.alpha.,16.alpha.)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-o-.beta.-d-glucopyranosyl-

    23. Beta-d-galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-o-beta-d-glucopyranosyl

    2.4 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 781.0 g/mol
    Molecular Formula C42H68O13
    XLogP32.5
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count6
    Exact Mass780.46599222 g/mol
    Monoisotopic Mass780.46599222 g/mol
    Topological Polar Surface Area208 Ų
    Heavy Atom Count55
    Formal Charge0
    Complexity1490
    Isotope Atom Count0
    Defined Atom Stereocenter Count21
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Inflammatory Agents, Non-Steroidal

    Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)

    Antiviral Agents

    Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

    Antineoplastic Agents, Phytogenic

    Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity. (See all compounds classified as Antineoplastic Agents, Phytogenic.)

    Immunosuppressive Agents

    Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging. (See all compounds classified as Immunosuppressive Agents.)