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Xenopus orexin A

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Description
Xenopus orexin A is a neuropeptides that identified as an endogenous ligands for an orphan G-protein-coupled receptor. Xenopus orexin A is a potent agonist of OX1R[1].
CAS Number
254757-77-2
UNSPSC
12352209
Target
Orexin Receptor (OX Receptor)
Type
Peptides
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/xenopus-orexin-a.html
Solubility
10 mM in DMSO
Smiles
C(N[C@H](C(N[C@@H]1C(=O)N[C@@]2(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([C@@H](C)O)(C(=O)N[C@@](CSSC1)(C(=O)N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(NCC(N[C@H](C(N[C@@H](CC4=CN=CN4)C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(C)C)C(N)=O)=O)[C@@H](C)O)=O)CC(C)C)=O)[C@H](CC)C)=O)=O)C)=O)C)=O)=O)CC(N)=O)=O)=O)[C@@H](C)O)=O)=O)CCCNC(=N)N)=O)CC(C)C)=O)[C@H](CC)C)=O)CC(O)=O)=O)=O)[C@H](CC)C)=O)CCCNC(=N)N)=O)CSSC2)[H])[H])[H])=O)CC(O)=O)(=O)[C@H]5N(C([C@H](C)N)=O)CCC5
Molecular Formula
C139H230N46O42S4
Molecular Weight
3345.86
References & Citations
[1]M Shibahara, et al. Structure, tissue distribution, and pharmacological characterization of Xenopus orexins. Peptides. 1999;20 (10) :1169-76.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Xenopus orexin A
CAS Number254757-77-2
PubChem CID172407981
IUPAC Name(3S)-4-[[(1S,4S,7S,10S,13S,16R,21R,24S,31R)-21-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-7-(4-aminobutyl)-10-(3-amino-3-oxopropyl)-13-(3-carbamimidamidopropyl)-4-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-3,6,9,12,15,23,26,32-octaoxo-18,19,28,29-tetrathia-2,5,8,11,14,22,25,33-octazabicyclo[14.10.7]tritriacontan-31-yl]amino]-3-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
Molecular FormulaC139H230N46O42S4
Molecular Weight3345.9
XLogP-15
Topological Polar Surface Area1540
Hydrogen Bond Donor Count51
Hydrogen Bond Acceptor Count52
Rotatable Bond Count92
Heavy Atom Count231
Formal Charge0
Complexity7730
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N3)CO)[C@@H](C)O)CCCCN)CCC(=O)N)CCCNC(=N)N
InChI
InChI=1S/C139H230N46O42S4/c1-19-65(10)103(131(222)172-84(46-64(8)9)122(213)184-107(72(17)188)134(225)167-82(109(144)200)44-62(4)5)179-99(194)54-155-110(201)69(14)159-111(202)70(15)160-117(208)86(48-75-52-151-61-158-75)168-120(211)87(49-97(143)192)161-98(193)53-157-130(221)106(71(16)187)180-100(195)55-156-112(203)77(29-24-40-152-137(145)146)162-118(209)83(45-63(6)7)171-132(223)105(67(12)21-3)182-123(214)89(51-102(198)199)169-119(210)85(47-74-33-35-76(190)36-34-74)173-133(224)104(66(11)20-2)181-115(206)80(31-26-42-154-139(149)150)165-125(216)91-57-228-229-58-92-126(217)164-79(30-25-41-153-138(147)148)113(204)166-81(37-38-96(142)191)114(205)163-78(28-22-23-39-140)116(207)183-108(73(18)189)135(226)178-94(127(218)174-90(56-186)124(215)176-91)60-231-230-59-93(128(219)177-92)175-121(212)88(50-101(196)197)170-129(220)95-32-27-43-185(95)136(227)68(13)141/h33-36,52,61-73,77-95,103-108,186-190H,19-32,37-51,53-60,140-141H2,1-18H3,(H2,142,191)(H2,143,192)(H2,144,200)(H,151,158)(H,155,201)(H,156,203)(H,157,221)(H,159,202)(H,160,208)(H,161,193)(H,162,209)(H,163,205)(H,164,217)(H,165,216)(H,166,204)(H,167,225)(H,168,211)(H,169,210)(H,170,220)(H,171,223)(H,172,222)(H,173,224)(H,174,218)(H,175,212)(H,176,215)(H,177,219)(H,178,226)(H,179,194)(H,180,195)(H,181,206)(H,182,214)(H,183,207)(H,184,213)(H,196,197)(H,198,199)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t65-,66-,67-,68-,69-,70-,71+,72+,73+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,103-,104-,105-,106-,107-,108-/m0/s1
InChIKey
FKRWSCNAORMVNF-AEXKNESKSA-N
Chemical Structure
2D Structure
2D structure of Xenopus orexin A
CAS: 254757-77-2
CID: 172407981
Formula: C139H230N46O42S4
MW: 3345.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3345.9
XLogP3-15
Hydrogen Bond Donor Count51
Hydrogen Bond Acceptor Count52
Rotatable Bond Count92
Exact Mass3344.6192151
Monoisotopic Mass3343.6158602
Topological Polar Surface Area1540 Ų
Heavy Atom Count231
Formal Charge0
Complexity7730
Isotope Atom Count0
Defined Atom Stereocenter Count34
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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