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Eledoisin

Eledoisin

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

1 Other Ref. Standards

1 Other Ref. Standards

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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

Eledoisin

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 Formula	C₅₄H₈₅N₁₃O₁₅S
Molecular Weight	1188.4 g/mol
XLogP3	-3.6
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	36
Exact Mass	1187.60088023 g/mol
Monoisotopic Mass	1187.60088023 g/mol
Topological Polar Surface Area	463 Å²
Heavy Atom Count	83
Formal Charge	0
Complexity	2270
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)