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    Indicine-N-Oxide

    ACTIVE PHARMA INGREDIENTS

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: 41708-76-3, Indicine-n-oxide, [(7r,8r)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl (2r)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate, Nsc132319, Nsc-132319, Nsc 132319
    Molecular Formula
    C15H25NO6
    Molecular Weight
    315.36  g/mol
    InChI Key
    DNAWGBOKUFFVMB-PZIGJSDBSA-N
    Indicine-N-Oxide is a natural pyrrolizidine alkaloid with antineoplastic properties. Indicine-N-oxide alkylates and crosslinks DNA. (NCI04)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
    2.1.2 InChI
    InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1
    2.1.3 InChI Key
    DNAWGBOKUFFVMB-PZIGJSDBSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
    2.1.5 Isomeric SMILES
    C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Indicine-n-oxide

    2. Nsc 132319

    2.2.2 Depositor-Supplied Synonyms

    1. 41708-76-3

    2. Indicine-n-oxide

    3. [(7r,8r)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl (2r)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate

    4. Nsc132319

    5. Nsc-132319

    6. Nsc 132319

    7. (+)-indicine N-oxide

    8. Indicin-n-oxid

    9. Indicine, N-oxide

    10. Indicine N-oxide, Hplc Grade

    11. Chembl512655

    12. Dtxsid101315334

    13. Bdbm50480295

    14. Mfcd00866484

    15. Nci60_000712

    16. Hy-105529

    17. Cs-0026202

    18. [(7r,8r)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl (2r)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methyl-butanoate

    19. Butanoic Acid, (2r,3s)-dihydroxy-2-(1-methylethyl)-(2,3,5,7a-tetrahydro-(1r)-hydroxy-1h-pyrrolizin-7-yl)methyl Ester, N-oxide

    20. Butanoic Acid,3-dihydroxy-2-(1-methylethyl)- (2,3,5,7a-tetrahydro-1-hydroxy-1h-pyrrolizin-7-yl) Methyl Ester, N-oxide, (1r-(1.alpha.,7(2r*,3s*),7a.beta))-

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 315.36 g/mol
    Molecular Formula C15H25NO6
    XLogP3-1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass315.16818752 g/mol
    Monoisotopic Mass315.16818752 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity479
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    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.)

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