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    Technical details about Bryostatin-1, learn more about the structure, uses, toxicity, action, side effects and more

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    Bryostatin 1

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: 83314-01-6, Bryostatin-1, Nsc 339555, Chembl449158, Chebi:88353, 37o2x55y9e
    Molecular Formula
    C47H68O17
    Molecular Weight
    905.0  g/mol
    InChI Key
    MJQUEDHRCUIRLF-TVIXENOKSA-N
    FDA UNII
    37O2X55Y9E
    bryostatin 1 is a natural product found in Bugula neritina with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
    2.1.2 InChI
    InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
    2.1.3 InChI Key
    MJQUEDHRCUIRLF-TVIXENOKSA-N
    2.1.4 Canonical SMILES
    CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O
    2.1.5 Isomeric SMILES
    CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O
    2.2 Other Identifiers
    2.2.1 UNII
    37O2X55Y9E
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 83314-01-6

    2. Bryostatin-1

    3. Nsc 339555

    4. Chembl449158

    5. Chebi:88353

    6. 37o2x55y9e

    7. Bryostatin

    8. Nsc-339555

    9. 2,4-octadienoic Acid, (1s,3s,5z,7r,8e,11s,12s,13e,15s,17r,21r,23r,25s)-25-(acetyloxy)-1,11,21-trihydroxy-17-((1r)-1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-12-yl Ester, (2e,4e)-

    10. Unii-37o2x55y9e

    11. Ncgc00181150-01

    12. Brn 4349157

    13. Bryostatin 1 [mi]

    14. Dsstox_cid_26876

    15. Dsstox_rid_81981

    16. Dsstox_gsid_46876

    17. Schembl182960

    18. Bryostatin 1 [who-dd]

    19. Dtxsid8046876

    20. Bryostatin 1, >=99%, Solid

    21. Tox21_112754

    22. Bdbm50258529

    23. Bmy-45618

    24. Zinc169357315

    25. Bryostatin 1 - Cas 83314-01-6

    26. (1s-(1r*,3r*,5z,7s*,8e,11r*,12r*(2e,4e),13e,15r*,17s*(s*),21s*,23s*,25r*))-25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-12-yl 2,4-octadienoate

    27. 2,4-octadienoic Acid, 25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-12-yl Ester, (1s-(1r*,3r*,5z,7s*,8e,11r*,12r*(2e,4e),13e,15r*,17s*(s*),21s*,23s*,25r*))-

    28. Cas-83314-01-6

    29. Hy-105231

    30. Cs-0025440

    31. Q27095907

    32. (1s,3s,5z,7r,8e,11s,12s,13e,15s,17r,21r,23r,25s)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1(3,7).1(11,15)]nonacos-8-en-12-yl (2e,4e)-octa-2,4-dienoate

    33. (1s,3s,5z,7r,8e,11s,12s,13e,15s,17r,21r,23r,25s)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl-(2e, 4e)-2,4-octadienoic Acid Ester

    34. [(1s,3s,5z,7r,8e,11s,12s,13e,15s,17r,21r,23r,25s)-25-acetyloxy-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2e,4e)-octa-2,4-dienoate

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 905.0 g/mol
    Molecular Formula C47H68O17
    XLogP34
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count13
    Exact Mass904.44565070 g/mol
    Monoisotopic Mass904.44565070 g/mol
    Topological Polar Surface Area240 Ų
    Heavy Atom Count64
    Formal Charge0
    Complexity1830
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count5
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Adjuvants, Immunologic

    Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity. (See all compounds classified as Adjuvants, Immunologic.)

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

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