Oxytocin injection
PubChem CID: 53477758
Connections displayed (default: 10).
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| Compound Synonyms | oxytocin injection, Gly-Leu-Pro-c, Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2, Disulfide bridge Cys1-Cys6, SCHEMBL21527573, Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2 |
|---|---|
| Topological Polar Surface Area | 450.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 69.0 |
| Description | Oxytocin is a mammalian hormone that also acts as a neurotransmitter in the brain. In women, it is released mainly after distention of the cervix and vagina during labor, and after stimulation of the nipples, facilitating birth and breastfeeding, respectively. Oxytocin is released during orgasm in both sexes. In the brain, oxytocin is involved in social recognition and bonding, and might be involved in the formation of trust between people. -- Wikipedia, In the pituitary gland, oxytocin is packaged in large, dense-core vesicles, where it is bound to neurophysin as shown in the inset of the figure, neurophysin is a large peptide fragment of the giant precursor protein molecule from which oxytocin is derived by enzymatic cleavage. -- Wikipedia, Oxytocin is a peptide of nine amino acids (a nonapeptide). The sequence is cysteine - tyrosine - isoleucine - glutamine - asparagine - cysteine - proline - leucine - glycine (CYIQNCPLG). The cysteine residues form a sulfur bridge. Oxytocin has a molecular mass of 1007 daltons. One international unit (IU) of oxytocin is the equivalent of about 2 micrograms of pure peptide. -- Wikipedia, Oxytocin has peripheral (hormonal) actions, and also has actions in the brain. The actions of oxytocin are mediated by specific, high affinity oxytocin receptors. The oxytocin receptor is a G-protein-coupled receptor which requires Mg2+ and cholesterol. It belongs to the rhodopsin-type (class I) group of G-protein-coupled receptors. -- Wikipedia [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Enzyme Uniprot Id | P01178, P48147 |
| Iupac Name | 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 |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C43H66N12O12S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNOPRXBHLZRZKH-MQYCRUOZSA-N |
| Fcsp3 | 0.6046511627906976 |
| Logs | -1.743 |
| Rotatable Bond Count | 17.0 |
| State | Solid |
| Logd | 0.992 |
| Synonyms | (Arg8)-Vasopressin, (Arg8)-Vasotocin, alpha-Hypophamine, Argipressin, Argpressin Acetate, Biotinyl-(Arg8)-Vasopressin, Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Arg-Gly-NH2, Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2, Cys-Tyr-Ile-Thr-Asn-Cys-Gly-Leu-Gly-NH2, Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2, Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2, Disulfide bridge Cys1-Cys6, Gly-Leu-Pro-c, Ocytocin, OXT, Oxytocin 10 Usp Units In Dextrose 5%, Oxytocin 20 Usp Units In Dextrose 5%, Oxytocin 5 Usp Units In Dextrose 5%, Oxytocin Acetate, oxytocin injection, Pitocin, Syntocinon |
| Compound Name | Oxytocin injection |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1006.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1006.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 1007.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.428931226086956 |
| 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 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients