NP-MRD: Showing NP-Card for Citrusin VI (NP0085184)

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Record Information

Version

2.0

Created at

2022-04-29 05:46:41 UTC

Updated at

2022-04-29 05:46:42 UTC

NP-MRD ID

NP0085184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citrusin VI

Description

Cyclo(Gly-Gly-Leu-Leu-Leu-Pro-Pro-Phe-) 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. Citrusin VI is found in Citrus aurantium . Based on a literature review very few articles have been published on Cyclo(Gly-Gly-Leu-Leu-Leu-Pro-Pro-Phe-).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207462D          

 59 62  0  0  1  0            999 V2000
    2.4247   -2.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -2.9998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1813   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -2.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -3.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -4.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3171   -5.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -6.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -3.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275   -4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932   -3.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9421   -4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -5.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596   -5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4100   -3.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2522   -0.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0713   -0.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -0.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.7487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9268    0.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2608   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -1.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533   -2.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3724   -2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8673   -2.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846   -1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056    1.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    1.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 25  2  0  0  0  0
  9 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  1  0  0  0
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 39 46  2  0  0  0  0
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 33 48  2  0  0  0  0
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 53 54  1  0  0  0  0
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 30 56  2  0  0  0  0
 28 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 27 59  1  0  0  0  0
M  END

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
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   -3.7978    5.1366    0.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5916    3.2126    1.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3193    3.8815    1.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    4.6380    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    5.8090    0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    4.2644   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    3.2252   -1.4844 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8264   -5.5955   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -2.3983   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3667   -5.4386   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207462D          

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 27 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62N8O8/c1-24(2)18-28-37(53)45-29(19-25(3)4)38(54)47-31(20-26(5)6)40(56)49-17-11-15-33(49)41(57)48-16-10-14-32(48)39(55)46-30(21-27-12-8-7-9-13-27)36(52)43-22-34(50)42-23-35(51)44-28/h7-9,12-13,24-26,28-33H,10-11,14-23H2,1-6H3,(H,42,50)(H,43,52)(H,44,51)(H,45,53)(H,46,55)(H,47,54)/t28-,29-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
YXKOCURCFHLHSM-FSJACQRISA-N

> <FORMULA>
C41H62N8O8

> <MOLECULAR_WEIGHT>
794.995

> <EXACT_MASS>
794.469060988

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.99629403394798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,12S,15S,24S,27S)-24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0^{3,7}]triacontan-2,8,11,14,17,20,23,26-octone

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.5343075286666664

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.018788221873546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.634168645274832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9427953742319186

> <JCHEM_POLAR_SURFACE_AREA>
215.21999999999997

> <JCHEM_REFRACTIVITY>
210.40939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,15S,24S,27S)-24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0^{3,7}]triacontan-2,8,11,14,17,20,23,26-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       4.526  -4.434   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.800  -3.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.617  -5.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.938  -6.982   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.044  -8.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.809  -7.173   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       7.585  -4.402   0.000  0.00  0.00           H+0
HETATM    8  N   UNK     0       8.141  -5.818   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.325  -7.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.741  -7.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.925  -9.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.693 -10.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.877 -11.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.277  -9.799   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.974  -7.028   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.185  -7.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.614  -7.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.825  -8.357   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.607  -9.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.178 -10.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.818 -10.832   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      13.832  -5.881   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      15.361  -5.697   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.285  -6.929   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.967  -9.504   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.439  -8.606   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.994  -2.959   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.071  -1.727   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       7.600  -1.543   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       6.676  -0.311   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.205  -0.127   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.423   1.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.852   1.971   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.063   1.020   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.296   1.944   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.712   1.339   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      13.896  -0.190   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      15.420  -0.408   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.993  -1.838   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      15.042  -3.049   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      15.966  -4.281   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.495  -4.097   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.419  -5.329   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.948  -5.145   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.814  -6.745   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.518  -2.056   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.944   2.262   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.070   3.496   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.212   2.349   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.430   3.873   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.219   4.824   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.437   6.349   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.866   6.922   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.077   5.971   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.859   4.447   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.752   0.921   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.613  -2.225   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.637  -3.765   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.108  -4.218   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4    7    8                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    3                                                            
CONECT    8    3    6    9                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23                                                            
CONECT   25   16                                                            
CONECT   26    9                                                            
CONECT   27    2   28   59                                                  
CONECT   28   27   29   30   57                                             
CONECT   29   28                                                            
CONECT   30   28   31   56                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   23   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   39                                                            
CONECT   47   36                                                            
CONECT   48   33                                                            
CONECT   49   32   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   30                                                            
CONECT   57   28   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   27                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂N₈O₈

Average Mass

794.9950 Da

Monoisotopic Mass

794.46906 Da

IUPAC Name

(3S,9S,12S,15S,24S,27S)-24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0^{3,7}]triacontan-2,8,11,14,17,20,23,26-octone

Traditional Name

(3S,9S,12S,15S,24S,27S)-24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0^{3,7}]triacontan-2,8,11,14,17,20,23,26-octone

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC2=O

InChI Identifier

InChI=1S/C41H62N8O8/c1-24(2)18-28-37(53)45-29(19-25(3)4)38(54)47-31(20-26(5)6)40(56)49-17-11-15-33(49)41(57)48-16-10-14-32(48)39(55)46-30(21-27-12-8-7-9-13-27)36(52)43-22-34(50)42-23-35(51)44-28/h7-9,12-13,24-26,28-33H,10-11,14-23H2,1-6H3,(H,42,50)(H,43,52)(H,44,51)(H,45,53)(H,46,55)(H,47,54)/t28-,29-,30-,31-,32-,33-/m0/s1

InChI Key

YXKOCURCFHLHSM-FSJACQRISA-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
Citrus aurantium	Plant	KNApSAcK

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
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.74	ALOGPS
logP	0.53	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	215.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	210.41 m³·mol⁻¹	ChemAxon
Polarizability	86 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054942

Chemspider ID

10232610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11029140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Citrusin VI (NP0085184)

MOL for NP0085184 (Citrusin VI)

3D MOL for NP0085184 (Citrusin VI)

3D SDF for NP0085184 (Citrusin VI)

3D-SDF for NP0085184 (Citrusin VI)

PDB for NP0085184 (Citrusin VI)

3D PDB for NP0085184 (Citrusin VI)

SMILES for NP0085184 (Citrusin VI)

INCHI for NP0085184 (Citrusin VI)

Structure for NP0085184 (Citrusin VI)

3D Structure for NP0085184 (Citrusin VI)