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    Cantrixil

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 5dvs457heg, Trx-e-002-1, (+)-cis-4-(para-hydroxyphenyl)-7,4-dihydroxy-3,5-dimethoxy-8-methylisoflavan, 1803036-93-2, Unii-5dvs457heg, Schembl19410294
    Molecular Formula
    C24H24O6
    Molecular Weight
    408.4  g/mol
    InChI Key
    JFVVPUGGRUGRBJ-AVRDEDQJSA-N
    FDA UNII
    5DVS457HEG
    Cantrixil is a cyclodextrin-encapsulated, third generation super-benzopyran (SBP) compound with potential antineoplastic activity. Upon intraperitoneal (IP) administration, cantrixil enhances the activation and expression of c-Jun, downregulates phosphorylated extracellular signal-regulated kinase (p-ERK) and induces activation of caspase-3, -7 and -9, thereby inducing tumor cell apoptosis. c-Jun, an activator protein-1 (AP-1) transcription factor component, is involved in a wide range of cellular processes including cell cycle progression, differentiation, cell transformation and apoptosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
    2.1.2 InChI
    InChI=1S/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3/t18-,22-/m0/s1
    2.1.3 InChI Key
    JFVVPUGGRUGRBJ-AVRDEDQJSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC2=C1OCC(C2C3=CC=C(C=C3)O)C4=CC(=C(C(=C4)OC)O)OC)O
    2.1.5 Isomeric SMILES
    CC1=C(C=CC2=C1OC[C@H]([C@H]2C3=CC=C(C=C3)O)C4=CC(=C(C(=C4)OC)O)OC)O
    2.2 Other Identifiers
    2.2.1 UNII
    5DVS457HEG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-(para-hydroxyphenyl)-7,4'-dihydroxy-3',5'-dimethoxy-8-methylisoflavan

    2. Trx-e-002-1

    2.3.2 Depositor-Supplied Synonyms

    1. 5dvs457heg

    2. Trx-e-002-1

    3. (+)-cis-4-(para-hydroxyphenyl)-7,4-dihydroxy-3,5-dimethoxy-8-methylisoflavan

    4. 1803036-93-2

    5. Unii-5dvs457heg

    6. Schembl19410294

    7. Hy-114250

    8. Cs-0080663

    9. Cis-4-(p-hydroxyphenyl)-7,4'-dihydroxy-3',5'-dimethoxy-8-methylisoflavan

    2.4 Create Date
    2017-09-13
    3 Chemical and Physical Properties
    Molecular Weight 408.4 g/mol
    Molecular Formula C24H24O6
    XLogP34.4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass408.15728848 g/mol
    Monoisotopic Mass408.15728848 g/mol
    Topological Polar Surface Area88.4 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity536
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1