NP-MRD: Showing NP-Card for Oxytocin (NP0087014)

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Record Information

Version

2.0

Created at

2022-05-11 16:37:23 UTC

Updated at

2022-05-11 16:37:23 UTC

NP-MRD ID

NP0087014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxytocin

Description

Oxytocin, also known as (arg8)-vasotocin or alpha-hypophamine, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oxytocin was first documented in 1988 (PMID: 2851753). Oxytocin is a very strong basic compound (based on its pKa) (PMID: 10027619) (PMID: 15375538) (PMID: 16634548) (PMID: 14646403).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219362D          

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M  END

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M  END


  Mrv0541 02231219362D          

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M  END
> <DATABASE_ID>
NP0087014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)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)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
XNOPRXBHLZRZKH-MQYCRUOZSA-N

> <FORMULA>
C43H66N12O12S2

> <MOLECULAR_WEIGHT>
1007.187

> <EXACT_MASS>
1006.436457016

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
102.58198767603164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-4.997378735030211

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.388017499546232

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503690934058223

> <JCHEM_PKA_STRONGEST_BASIC>
7.65365553704242

> <JCHEM_POLAR_SURFACE_AREA>
399.5299999999999

> <JCHEM_REFRACTIVITY>
252.11140000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      29.239 -21.233   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      30.095 -22.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.305 -20.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.205 -20.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.540 -23.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.577 -22.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.552 -18.895   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.866 -20.609   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      31.645 -20.644   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      27.601 -24.192   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      30.360 -25.068   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      30.533 -18.543   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      27.477 -17.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.550 -25.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.913 -16.645   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      25.840 -17.669   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      25.019 -25.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.654 -27.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.660 -15.720   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      29.812 -15.779   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      25.163 -15.876   0.000  0.00  0.00           S+0
HETATM   22  N   UNK     0      23.761 -24.180   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      24.590 -26.650   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.032 -27.809   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      32.031 -14.130   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      34.134 -16.295   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.499 -15.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.841 -24.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.285 -29.304   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.404 -27.082   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.532 -12.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.543 -15.281   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.021 -13.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.264 -23.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.559 -10.842   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.155 -11.931   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      36.921 -16.293   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      35.517 -13.898   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.170 -12.457   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      25.549 -13.300   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      21.887 -21.728   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      19.819 -22.988   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      30.740  -9.906   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      33.979 -10.000   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      24.040 -10.866   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      21.933 -12.399   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      29.931  -8.459   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.911  -8.216   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.021  -9.282   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.854  -8.610   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      30.658  -7.267   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      35.323  -7.627   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.855  -8.275   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.475  -8.775   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      26.715  -9.659   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      27.504  -7.109   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      35.522  -6.134   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0      36.598  -8.580   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      21.538  -9.035   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      25.522  -7.520   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      26.183  -6.573   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.615  -6.066   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.538 -10.578   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.208  -8.275   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.856  -5.029   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.208 -11.339   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.898  -9.035   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      18.905 -10.578   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      17.575 -11.339   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2    9                                                       
CONECT    7    3   12   13                                                  
CONECT    8    3                                                            
CONECT    9    4    6                                                       
CONECT   10    5   14                                                       
CONECT   11    5                                                            
CONECT   12    7   15                                                       
CONECT   13    7   16                                                       
CONECT   14   10   17   18                                                  
CONECT   15   12   19   20                                                  
CONECT   16   13   21                                                       
CONECT   17   14   22   23                                                  
CONECT   18   14   24                                                       
CONECT   19   15   25   26                                                  
CONECT   20   15                                                            
CONECT   21   16   27                                                       
CONECT   22   17   28                                                       
CONECT   23   17                                                            
CONECT   24   18   29   30                                                  
CONECT   25   19   31                                                       
CONECT   26   19   32                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   24                                                            
CONECT   30   24                                                            
CONECT   31   25   35   36                                                  
CONECT   32   26   37   38                                                  
CONECT   33   27   39   40                                                  
CONECT   34   28   41   42                                                  
CONECT   35   31   43   44                                                  
CONECT   36   31                                                            
CONECT   37   32                                                            
CONECT   38   32                                                            
CONECT   39   33   45   46                                                  
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   34                                                            
CONECT   43   35   47                                                       
CONECT   44   35   48                                                       
CONECT   45   39   49                                                       
CONECT   46   39                                                            
CONECT   47   43   50   51                                                  
CONECT   48   44   52                                                       
CONECT   49   45   53   54                                                  
CONECT   50   47   55   56                                                  
CONECT   51   47                                                            
CONECT   52   48   57   58                                                  
CONECT   53   49   59                                                       
CONECT   54   49   60   55                                                  
CONECT   55   50   54                                                       
CONECT   56   50   61   62                                                  
CONECT   57   52                                                            
CONECT   58   52                                                            
CONECT   59   53   63   64                                                  
CONECT   60   54                                                            
CONECT   61   56   65                                                       
CONECT   62   56                                                            
CONECT   63   59   66                                                       
CONECT   64   59   67                                                       
CONECT   65   61                                                            
CONECT   66   63   68                                                       
CONECT   67   64   68                                                       
CONECT   68   66   69   67                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

View in JSmol

Synonyms

Value	Source
(Arg8)-vasopressin	HMDB
(Arg8)-vasotocin	HMDB
alpha-Hypophamine	HMDB
Argipressin	HMDB
Argpressin acetate	HMDB
Biotinyl-(arg8)-vasopressin	HMDB
Cys-tyr-ile-GLN-asn-cys-pro-arg-gly-NH2	HMDB
Cys-tyr-ile-GLN-asn-cys-pro-leu-gly-NH2	HMDB
Cys-tyr-ile-THR-asn-cys-gly-leu-gly-NH2	HMDB
Cys-tyr-phe-GLN-asn-cys-pro-arg-gly-NH2	HMDB
Cys-tyr-phe-GLN-asn-cys-pro-lys-gly-NH2	HMDB
Disulfide bridge cys1-cys6	HMDB
Gly-leu-pro-c	HMDB
Ocytocin	HMDB
OXT	HMDB
Oxytocin 10 usp units in dextrose 5%	HMDB
Oxytocin 20 usp units in dextrose 5%	HMDB
Oxytocin 5 usp units in dextrose 5%	HMDB
Oxytocin acetate	HMDB
Oxytocin injection	HMDB
Pitocin	HMDB
Syntocinon	HMDB
(2S)-2-[({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-N-[(C-hydroxycarbonimidoyl)methyl]-4-methylpentanimidate	HMDB

Chemical Formula

C₄₃H₆₆N₁₂O₁₂S₂

Average Mass

1007.1870 Da

Monoisotopic Mass

1006.43646 Da

IUPAC Name

(2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)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)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O

InChI Identifier

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

InChI Key

XNOPRXBHLZRZKH-MQYCRUOZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Leucine or derivatives
Proline or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Organic disulfide
Amino acid or derivatives
Primary carboxylic acid amide
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.69	ALOGPS
logP	-5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	399.53 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	252.11 m³·mol⁻¹	ChemAxon
Polarizability	102.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002865

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023075

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00746

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxytocin

METLIN ID

1691

PubChem Compound

53477758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wildt L, Kissler S, Licht P, Becker W: Sperm transport in the human female genital tract and its modulation by oxytocin as assessed by hysterosalpingoscintigraphy, hysterotonography, electrohysterography and Doppler sonography. Hum Reprod Update. 1998 Sep-Oct;4(5):655-66. doi: 10.1093/humupd/4.5.655. [PubMed:10027619 ]
Cassoni P, Marrocco T, Sapino A, Allia E, Bussolati G: Evidence of oxytocin/oxytocin receptor interplay in human prostate gland and carcinomas. Int J Oncol. 2004 Oct;25(4):899-904. [PubMed:15375538 ]
Shimo T, Nishiike S, Masuoka M, Seki S, Tsuchida H: [Intraoperative anaphylactic shock induced by methylergometrine and oxytocin]. Masui. 2006 Apr;55(4):447-50. [PubMed:16634548 ]
Lippert TH, Mueck AO, Seeger H, Pfaff A: Effects of oxytocin outside pregnancy. Horm Res. 2003;60(6):262-71. doi: 10.1159/000074243. [PubMed:14646403 ]
Legros JJ, Chiodera P, Geenen V: Inhibitory action of exogenous oxytocin on plasma cortisol in normal human subjects: evidence of action at the adrenal level. Neuroendocrinology. 1988 Aug;48(2):204-6. doi: 10.1159/000125009. [PubMed:2851753 ]

Showing NP-Card for Oxytocin (NP0087014)

MOL for NP0087014 (Oxytocin)

3D MOL for NP0087014 (Oxytocin)

3D SDF for NP0087014 (Oxytocin)

3D-SDF for NP0087014 (Oxytocin)

PDB for NP0087014 (Oxytocin)

3D PDB for NP0087014 (Oxytocin)

SMILES for NP0087014 (Oxytocin)

INCHI for NP0087014 (Oxytocin)

Structure for NP0087014 (Oxytocin)

3D Structure for NP0087014 (Oxytocin)