General Information of the Compound
| Compound ID |
CP0117986
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| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Synonyms |
Oxytocin (intranasal/ muco system, autism)
(1-Hemicystine)oxytocin
1JQS135EYN
3-Isoleucine-8-leucine vasopressin
50-56-6
Atonin O
CHEBI:7872
CHEMBL395429
Di-sipidin
Endopituitrina
Nobitocin S
OXYTOCIN
Ocytocin
Ocytocinum
Orasthin
Ossitocina [DCIT]
Oxetakain [Czech]
Oxitocina
Oxitocina [INN-Spanish]
Oxtocin
Oxystin
Oxytocic hormone
Oxytocin
Oxytocine
Oxytocine [INN-French]
Oxytocinum
Oxytocinum [INN-Latin]
Partocon
Pitocin
Piton S
Posterior
Presoxin
Synpitan
Synthetic oxytocin
Syntocin
Syntocinon
Syntocinone
UNII-1JQS135EYN
Utedrin
Uteracon
[3H]OT (human, mouse, rat)
alpha-Hypophamine
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| Structure |
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| Formula |
C43H66N12O12S2
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| Molecular Weight |
1007.207
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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| InChIKey |
XNOPRXBHLZRZKH-DSZYJQQASA-N
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| CAS |
50-56-6
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Cell-based Assay
Protein ID: PT05873, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Cell-based Assay
Protein ID: PT01840, Vasopressin V1b receptor
Cell-based Assay
Protein ID: PT01648, Vasopressin V2 receptor
Cell-based Assay
Clinical Information about the Compound