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    Eledoisin

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: 69-25-0, Eledone peptide, Eld 950, Eld-950, Eledoisin [inn], Chembl373569
    Molecular Formula
    C54H85N13O15S
    Molecular Weight
    1188.4  g/mol
    InChI Key
    AYLPVIWBPZMVSH-FCKMLYJASA-N
    A peptide extracted from the posterior salivary glands of certain small octopi (Eledone spp., Mollusca), or obtained by synthesis. Its actions resemble those of SUBSTANCE P; it is a potent vasodilator and increases capillary permeability. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1364)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
    2.1.2 InChI
    InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
    2.1.3 InChI Key
    AYLPVIWBPZMVSH-FCKMLYJASA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C3CCC(=O)N3
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 69-25-0

    2. Eledone Peptide

    3. Eld 950

    4. Eld-950

    5. Eledoisin [inn]

    6. Chembl373569

    7. Eledoisin (inn)

    8. Eledoisinum

    9. Eledoisina

    10. Eledoisine

    11. 5-oxo-l-prolyl-l-prolyl-l-seryl-l-lysyl-l-alpha-aspartyl-l-alanyl-l-phenylalanyl-l-isoleucylglycyl-l-leucyl-l-methioninamide

    12. Eledoisine [inn-french]

    13. Eledoisina [inn-spanish]

    14. Fi 6225 Tf/ocoa

    15. Unii-oky3285j18

    16. Brn 4796573

    17. Dsstox_cid_26926

    18. Dsstox_rid_82022

    19. Dsstox_gsid_46926

    20. Schembl158143

    21. Gtpl2086

    22. Dtxsid1046926

    23. Chebi:135903

    24. Oky3285j18

    25. Tox21_112815

    26. Bdbm50194558

    27. Akos024456851

    28. Cas-69-25-0

    29. Ncgc00167276-01

    30. Ntoc00000202-01

    31. 5-oxo-l-prolyl-l-prolyl-l-seryl-l-lysyl-l-aspartyl-l-alanyl-l-phenylalanyl-l-isoleucylglycyl-l-leucyl-l-methioninamide

    32. C20029

    33. D07936

    34. 069e250

    35. 076e373

    36. Q5358600

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 1188.4 g/mol
    Molecular Formula C54H85N13O15S
    XLogP3-3.6
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count36
    Exact Mass1187.60088023 g/mol
    Monoisotopic Mass1187.60088023 g/mol
    Topological Polar Surface Area463 Ų
    Heavy Atom Count83
    Formal Charge0
    Complexity2270
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Neurotransmitter Agents

    Substances used for their pharmacological actions on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function. (See all compounds classified as Neurotransmitter Agents.)