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    Combretastatin

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: (-)-combretastatin, (r)-(-)-combretastatin, 82855-09-2, Combretastatin, (-)-, 7o62j06f18, Nsc-348103
    Molecular Formula
    C18H22O6
    Molecular Weight
    334.4  g/mol
    InChI Key
    LGZKGOGODCLQHG-CYBMUJFWSA-N
    FDA UNII
    7O62J06F18
    Combretastatin is a stilbenoid phenol, originally isolated from the bark of the African bush willow tree Combretum caffrum, with vascular disrupting and antineoplastic activities. Combretastatin targets and binds to the colchicine-binding site of tubulin, thereby impairs the polymerization of tubulin dimers and prevents the formation of microtubules in the endothelial cells of tumor. As a result, this may eventually lead to a destruction of the tumor vasculature, disruption of tumor blood flow and tumor cell necrosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol
    2.1.2 InChI
    InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1
    2.1.3 InChI Key
    LGZKGOGODCLQHG-CYBMUJFWSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)CC(C2=CC(=C(C(=C2)OC)OC)OC)O)O
    2.1.5 Isomeric SMILES
    COC1=C(C=C(C=C1)C[C@H](C2=CC(=C(C(=C2)OC)OC)OC)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    7O62J06F18
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)benzeneethanol

    2. Nsc 348103

    3. Nsc-348103

    2.3.2 Depositor-Supplied Synonyms

    1. (-)-combretastatin

    2. (r)-(-)-combretastatin

    3. 82855-09-2

    4. Combretastatin, (-)-

    5. 7o62j06f18

    6. Nsc-348103

    7. 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)benzeneethanol

    8. Unii-7o62j06f18

    9. Nsc 348103

    10. Combretastatin [mi]

    11. Schembl19955

    12. Chembl246600

    13. Dtxsid80897571

    14. Zinc1607492

    15. Db12596

    16. Q5150954

    17. 5-[(2r)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

    18. Benzeneethanol, 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)-, (r)-

    19. Benzeneethanol, 3-hydroxy-4-methoxy-.alpha.-(3,4,5-trimethoxyphenyl)-, (r)-

    20. Benzeneethanol, 3-hydroxy-4-methoxy-alpha-(3,4,5-trimethoxyphenyl)-, (alphar)-

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 334.4 g/mol
    Molecular Formula C18H22O6
    XLogP32.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count7
    Exact Mass334.14163842 g/mol
    Monoisotopic Mass334.14163842 g/mol
    Topological Polar Surface Area77.4 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity351
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    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

    Antineoplastic Agents, Phytogenic

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

    Tubulin Modulators

    Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES. (See all compounds classified as Tubulin Modulators.)