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    Rhizoxin

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Antibiotic wf-1360, Wf-1360, 90996-54-6, Chebi:72590, C1v1y784e4, Nsc-332598
    Molecular Formula
    C35H47NO9
    Molecular Weight
    625.7  g/mol
    InChI Key
    OWPCHSCAPHNHAV-QIPOKPRISA-N
    FDA UNII
    C1V1Y784E4
    Rhizoxin is a macrocyclic lactone. Rhizoxin binds to tubulin and inhibits microtubule assembly, thereby inducing cytotoxicity. This agent also may inhibit endothelial cell-induced angiogenic activity, which may result in decreased tumor cell proliferation. (NCI04)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione
    2.1.2 InChI
    InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1
    2.1.3 InChI Key
    OWPCHSCAPHNHAV-QIPOKPRISA-N
    2.1.4 Canonical SMILES
    CC1C=CC2C(O2)(C(CC(OC(=O)C3C(O3)CC4CC1OC(=O)C4)C(C)C(C(=CC=CC(=CC5=COC(=N5)C)C)C)OC)O)C
    2.1.5 Isomeric SMILES
    C[C@@H]1/C=C/[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)[C@H]3[C@@H](O3)C[C@@H]4C[C@H]1OC(=O)C4)[C@H](C)[C@H](/C(=C/C=C/C(=C/C5=COC(=N5)C)/C)/C)OC)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    C1V1Y784E4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Wf 1360b

    2. Wf 1360c

    3. Wf 1360e

    4. Wf 1360f

    5. Wf-1360

    6. Wf1360

    2.3.2 Depositor-Supplied Synonyms

    1. Antibiotic Wf-1360

    2. Wf-1360

    3. 90996-54-6

    4. Chebi:72590

    5. C1v1y784e4

    6. Nsc-332598

    7. Fr-900216

    8. (1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0(3,5).0(11,13)]henicos-14-ene-6,19-dione

    9. (1s,3s,5r,8s,10s,11r,13r,16r,17r,e)-10-hydroxy-8-((2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyloxazol-4-yl)nona-4,6,8-trien-2-yl)-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione

    10. Nsc 332598

    11. Brn 5692896

    12. Unii-c1v1y784e4

    13. Nsc332598

    14. Rhizoxin [mi]

    15. Schembl15955

    16. Chembl379989

    17. Dtxsid20897515

    18. Crc-87/01

    19. E-87/010

    20. Q10861060

    21. (1s,3s,5r,8s,10s,11r,13r,14e,16r,17r)-10-hydroxy-8-[(2s,3r,4e,6e,8e)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione

    22. (1s-(1r*,3r*,5s*,8r*(1r*,2s*,3e,5e,7e),10r*,11s*,13s*,14e,16s*,17s*))-10-hydroxy-8-(2-methoxy-1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7-octatrienyl)-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo(15.3.1.03,5.011,13)heneicos-14-ene-6,19-dione

    23. 4,7,12,18-tetraoxatetracyclo(15.3.1.03,5.011,13)heneicos-14-ene-6,19-dione, 10-hydroxy-8-(2-methoxy-1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7-octatrienyl)-11,16-dimethyl-, (1s-(1r*,3r*,5s*,8r*(1r*,2s*,3e,5e,7e),10r*,11s*,13s*,14e,16s*,17s*))-

    24. 4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]heneicos-14-ene-6,19-dione, 10-hydroxy-8-[(1s,2r,3e,5e,7e)-2-methoxy-1,3,7-trimethyl-8-(2-methyl-4-oxazolyl)-3,5,7-octatrienyl]-11,16-dimethyl-, (1s,3s,5r,8s,10s,11r,13r,16s,17r)-

    25. Hydroxy-[(1s,2r,3e,5e,7e)-2-methoxy-1,3,7-trimethyl-8-(2-methyloxazol-4-yl)octa-3,5,7-trienyl]-dimethyl-[?]dione

    2.4 Create Date
    2006-04-28
    3 Chemical and Physical Properties
    Molecular Weight 625.7 g/mol
    Molecular Formula C35H47NO9
    XLogP35.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count7
    Exact Mass625.32508208 g/mol
    Monoisotopic Mass625.32508208 g/mol
    Topological Polar Surface Area133 Ų
    Heavy Atom Count45
    Formal Charge0
    Complexity1210
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antibiotics, Antineoplastic

    Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms. (See all compounds classified as Antibiotics, Antineoplastic.)

    Antifungal Agents

    Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues. (See all compounds classified as Antifungal Agents.)

    Tubulin Modulators

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