NP-MRD: Showing NP-Card for Angiotensin III (NP0086695)

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Record Information

Version

1.0

Created at

2022-05-11 16:28:25 UTC

Updated at

2022-05-11 16:28:25 UTC

NP-MRD ID

NP0086695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Angiotensin III

Description

Angiotensin III 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. The stimulation of vasopressin release by AngIII is thought to be one of the mechanisms by which AngIII controls volume homeostasis under conditions of hypovolemia, by reducing renal water loss and increasing blood pressure. Angiotensin III is a very strong basic compound (based on its pKa). In humans, angiotensin III is involved in losartan action pathway. It was first documented in 1999 (PMID: 10778144). AngIII shares some of its properties with Ang II, including chemotaxis and production of growth factors and chemokines (PMID: 11751722) (PMID: 12428219) (PMID: 12584663) (PMID: 15529593).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218532D          

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M  END

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 67133  1  0
M  END


  Mrv0541 02231218532D          

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M  END
> <DATABASE_ID>
NP0086695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1

> <INCHI_KEY>
QMMRCKSBBNJCMR-KMZPNFOHSA-N

> <FORMULA>
C46H66N12O9

> <MOLECULAR_WEIGHT>
931.0912

> <EXACT_MASS>
930.50757177

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
98.53197383102324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.823411980283722

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.503021712872252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.506430312872011

> <JCHEM_PKA_STRONGEST_BASIC>
11.181321426261443

> <JCHEM_POLAR_SURFACE_AREA>
342.43999999999994

> <JCHEM_REFRACTIVITY>
246.47659999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

> <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  O   UNK     0      35.104 -22.373   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.323 -20.287   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.438 -27.763   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.179 -19.256   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      41.773 -29.303   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.355 -16.720   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      43.106 -30.073   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      47.108 -33.923   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      39.105 -38.543   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      37.771 -22.373   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      37.771 -25.453   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      37.108 -18.305   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      39.105 -29.303   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      32.364 -25.309   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      41.773 -32.383   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      32.103 -22.831   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      45.774 -31.613   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      49.775 -32.383   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      52.442 -29.303   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      55.110 -29.303   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      53.776 -31.613   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      37.932 -20.842   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.439 -20.521   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.209 -21.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.178 -22.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.438 -23.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.438 -24.683   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.788 -19.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.104 -25.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.105 -27.763   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.439 -26.993   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.964 -17.274   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.771 -26.993   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.770 -24.683   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.439 -25.453   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.284 -15.768   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.773 -27.763   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.439 -31.613   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.499 -17.750   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.439 -30.073   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.609 -23.152   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.773 -24.683   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.748 -15.292   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.105 -32.383   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.440 -32.383   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.333 -24.165   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.440 -33.923   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.106 -31.613   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      38.893 -16.322   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.069 -13.786   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      39.105 -33.923   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.106 -34.693   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      45.774 -34.693   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      40.358 -15.846   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.533 -13.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      47.108 -32.383   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      48.441 -31.613   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      40.439 -34.693   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.771 -34.693   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      40.678 -14.340   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      48.441 -30.073   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.439 -36.233   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.771 -36.233   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      49.775 -29.303   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      39.105 -37.003   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      51.108 -30.073   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      53.776 -30.073   0.000  0.00  0.00           C+0
CONECT    1   26                                                            
CONECT    2   28                                                            
CONECT    3   33                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   39                                                            
CONECT    7   48                                                            
CONECT    8   56                                                            
CONECT    9   65                                                            
CONECT   10   22   25   26                                                  
CONECT   11   27   33                                                       
CONECT   12   28   32                                                       
CONECT   13   30   40                                                       
CONECT   14   34   46                                                       
CONECT   15   38   48                                                       
CONECT   16   41   46                                                       
CONECT   17   45   56                                                       
CONECT   18   57                                                            
CONECT   19   66   67                                                       
CONECT   20   67                                                            
CONECT   21   67                                                            
CONECT   22   10   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   10   24                                                       
CONECT   26    1   10   27                                                  
CONECT   27   11   26   29                                                  
CONECT   28    2   12   22                                                  
CONECT   29   27   34                                                       
CONECT   30   13   31   33                                                  
CONECT   31   30   35   37                                                  
CONECT   32   12   36   39                                                  
CONECT   33    3   11   30                                                  
CONECT   34   14   29   41                                                  
CONECT   35   31   42                                                       
CONECT   36   32   43                                                       
CONECT   37   31                                                            
CONECT   38   15   40   44                                                  
CONECT   39    4    6   32                                                  
CONECT   40    5   13   38                                                  
CONECT   41   16   34                                                       
CONECT   42   35                                                            
CONECT   43   36   49   50                                                  
CONECT   44   38   51                                                       
CONECT   45   17   47   48                                                  
CONECT   46   14   16                                                       
CONECT   47   45   52   53                                                  
CONECT   48    7   15   45                                                  
CONECT   49   43   54                                                       
CONECT   50   43   55                                                       
CONECT   51   44   58   59                                                  
CONECT   52   47                                                            
CONECT   53   47                                                            
CONECT   54   49   60                                                       
CONECT   55   50   60                                                       
CONECT   56    8   17   57                                                  
CONECT   57   18   56   61                                                  
CONECT   58   51   62                                                       
CONECT   59   51   63                                                       
CONECT   60   54   55                                                       
CONECT   61   57   64                                                       
CONECT   62   58   65                                                       
CONECT   63   59   65                                                       
CONECT   64   61   66                                                       
CONECT   65    9   62   63                                                  
CONECT   66   19   64                                                       
CONECT   67   19   20   21                                                  
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

View in JSmol

Synonyms

Value	Source
Des-asp-1-angiotensin II	HMDB
Angiotensin II, des-asp	HMDB
Des asp angiotensin II	HMDB
Des aspartyl angiotensin II	HMDB
Des-asp angiotensin II	HMDB
Des-aspartyl-angiotensin II	HMDB
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoate	HMDB
Angiotensin III	MeSH

Chemical Formula

C₄₆H₆₆N₁₂O₉

Average Mass

931.0912 Da

Monoisotopic Mass

930.50757 Da

IUPAC Name

(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

Traditional Name

(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1

InChI Key

QMMRCKSBBNJCMR-KMZPNFOHSA-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
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
N-acyl-amine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Imidazole
Azole
Carboxamide group
Secondary carboxylic acid amide
Guanidine
Amino acid
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Amine
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Organic oxygen 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	-0.79	ALOGPS
logP	-1.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	11.18	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	342.44 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	246.48 m³·mol⁻¹	ChemAxon
Polarizability	98.53 Å³	ChemAxon
Number of Rings	4	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

HMDB0001036

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022384

KNApSAcK ID

Not Available

Chemspider ID

2339529

KEGG Compound ID

C15848

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Angiotensin

METLIN ID

Not Available

PubChem Compound

3082042

PDB ID

Not Available

ChEBI ID

1183270

Good Scents ID

Not Available

References

General References

Arita M, Wanaka Y: [Angiotensin I, angiotensin II, angiotensin III]. Nihon Rinsho. 1999 Dec;57 Suppl:382-5. [PubMed:10778144 ]
Ruiz-Ortega M, Lorenzo O, Ruperez M, Esteban V, Suzuki Y, Mezzano S, Plaza JJ, Egido J: Role of the renin-angiotensin system in vascular diseases: expanding the field. Hypertension. 2001 Dec 1;38(6):1382-7. doi: 10.1161/hy1201.100589. [PubMed:11751722 ]
Llorens-Cortes C, Mendelsohn FA: Organisation and functional role of the brain angiotensin system. J Renin Angiotensin Aldosterone Syst. 2002 Sep;3 Suppl 1:S39-48. doi: 10.3317/jraas.2002.029. [PubMed:12428219 ]
Vauquelin G, Michotte Y, Smolders I, Sarre S, Ebinger G, Dupont A, Vanderheyden P: Cellular targets for angiotensin II fragments: pharmacological and molecular evidence. J Renin Angiotensin Aldosterone Syst. 2002 Dec;3(4):195-204. doi: 10.3317/jraas.2002.041. [PubMed:12584663 ]
Haulica I, Petrescu G, Slatineanu SM, Bild W, Mihaila CN, Ionita T: New bioactive angiotensins formation pathways and functional involvements. Rom J Intern Med. 2004;42(1):27-40. [PubMed:15529593 ]

Showing NP-Card for Angiotensin III (NP0086695)

MOL for NP0086695 (Angiotensin III)

3D MOL for NP0086695 (Angiotensin III)

3D SDF for NP0086695 (Angiotensin III)

3D-SDF for NP0086695 (Angiotensin III)

PDB for NP0086695 (Angiotensin III)

3D PDB for NP0086695 (Angiotensin III)

SMILES for NP0086695 (Angiotensin III)

INCHI for NP0086695 (Angiotensin III)

Structure for NP0086695 (Angiotensin III)

3D Structure for NP0086695 (Angiotensin III)