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    Resiniferatoxin

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Resiniferatoxin, Chembl448382, Bdbm50366620
    Molecular Formula
    C37H40O9
    Molecular Weight
    628.7  g/mol
    InChI Key
    DSDNAKHZNJAGHN-GGIHZKEUSA-N
    Resiniferatoxin is a naturally occurring capsaicin analog found in the latex of the cactus Euphorbia resinifera with analgesic activity. Resiniferatoxin (RTX) binds to and activates the transient receptor potential vanilloid 1 (TRPV1), a non-selective cation channel in the plasma membrane of primary afferent sensory neurons. This increases the permeability to cations, and leads to an influx of calcium and sodium ions. This results in membrane depolarization, causing an irritant effect, followed by desensitization of the sensory neurons thereby inhibiting signal conduction in afferent pain pathways and causing analgesia. TRPV1, a member of the transient receptor potential channel (TRP) superfamily, is a heat- and chemo-sensitive calcium/sodium ion channel that is selectively expressed in a subpopulation of pain-sensing primary afferent neurons.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1R,2R,6R,10S,11R,15S,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
    2.1.2 InChI
    InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1
    2.1.3 InChI Key
    DSDNAKHZNJAGHN-GGIHZKEUSA-N
    2.1.4 Canonical SMILES
    CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
    2.1.5 Isomeric SMILES
    C[C@@H]1C[C@@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Reciniferatoxin

    2. Resiniferatoxin

    3. Rtx Diterpene

    2.2.2 Depositor-Supplied Synonyms

    1. Resiniferatoxin

    2. Chembl448382

    3. Bdbm50366620

    2.3 Create Date
    2010-01-26
    3 Chemical and Physical Properties
    Molecular Weight 628.7 g/mol
    Molecular Formula C37H40O9
    XLogP34.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count9
    Exact Mass628.26723285 g/mol
    Monoisotopic Mass628.26723285 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity1330
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1