NP-MRD: Showing NP-Card for Citrusin I (NP0085178)

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Record Information

Version

2.0

Created at

2022-04-29 05:46:28 UTC

Updated at

2022-04-29 05:46:28 UTC

NP-MRD ID

NP0085178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citrusin I

Description

Citrusin I is found in Citrus unshiu .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207462D          

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M  END

     RDKit          3D

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 46 99  1  1
 47100  1  0
 47101  1  0
 47102  1  0
 48103  1  0
  5 60  1  6
  6 61  1  0
  9 62  1  6
 10 63  1  0
 10 64  1  0
 11 65  1  1
 12 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 17 73  1  6
 18 74  1  0
 18 75  1  0
 20 76  1  0
 21 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
  3 56  1  1
  4 57  1  0
  4 58  1  0
  4 59  1  0
  2 54  1  0
  2 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 40 93  1  6
 41 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 29 83  1  6
 30 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
M  END


  Mrv1652304292207462D          

 53 54  0  0  1  0            999 V2000
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    4.9224   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    0.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8133    0.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4584    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    0.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    1.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    2.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    2.9039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6327    2.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    1.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4774    1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    0.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    2.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    2.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    3.5855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8839    4.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    3.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    2.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -0.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -1.3822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8689   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -4.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -1.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -1.8966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2034   -2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -4.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -0.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6284   -1.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0673   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -2.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -2.6197    0.0000 O   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  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  2  0  0  0  0
 13 22  1  6  0  0  0
 13 23  1  1  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 12 26  2  0  0  0  0
  9 27  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  6  0  0  0
 44 52  2  0  0  0  0
 37 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)[C@@H](C)CC)[C@@H](C)O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)/t18-,19-,20+,21-,23-,24-,26-,27-,28-/m0/s1

> <INCHI_KEY>
LZVXYGLCVNPQDY-LPJRENJOSA-N

> <FORMULA>
C34H53N7O9

> <MOLECULAR_WEIGHT>
703.838

> <EXACT_MASS>
703.390476315

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.94167567741722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-18-[(1S)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-1.3425666973333328

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.751659854826743

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.354484192405595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937114196742349

> <JCHEM_POLAR_SURFACE_AREA>
244.15999999999997

> <JCHEM_REFRACTIVITY>
180.40210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-18-[(1S)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <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      10.393  -1.438   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.188  -0.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.418   1.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.852   1.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.056   0.648   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.081   3.131   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      10.622   0.085   0.000  0.00  0.00           H+0
HETATM    8  N   UNK     0       8.214   2.005   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.668   3.477   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.620   4.606   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.119   4.263   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.252   5.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.716   5.421   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.048   4.033   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.512   4.148   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.644   2.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.891   2.991   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.313   1.488   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.265   0.359   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.236   0.702   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.844   5.536   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       2.180   5.305   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       2.848   6.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.517   8.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.313   6.578   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.920   6.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.169   3.820   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       7.755  -1.040   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.755  -2.580   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.089  -3.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.089  -4.890   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.422  -5.660   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.422  -7.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.089  -7.970   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.755  -7.200   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.755  -5.660   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.421  -3.350   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.088  -2.580   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       3.884  -3.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.113  -5.063   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.909  -6.023   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.139  -7.546   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.476  -5.461   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.450  -2.978   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       2.221  -1.455   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       0.719  -1.112   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       1.173  -2.584   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      -0.328  -2.241   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.126  -3.713   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.922  -4.842   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.830  -1.898   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.246  -3.938   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.421  -4.890   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    7    8                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   22   23                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22   13                                                            
CONECT   23   13   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12                                                            
CONECT   27    9                                                            
CONECT   28    2   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38   53                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   19   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   44                                                            
CONECT   53   37                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₃N₇O₉

Average Mass

703.8380 Da

Monoisotopic Mass

703.39048 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-18-[(1S)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

(3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-18-[(1S)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

[H][C@]1(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)[C@@H](C)CC)[C@@H](C)O)[C@H](C)O

InChI Identifier

InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)/t18-,19-,20+,21-,23-,24-,26-,27-,28-/m0/s1

InChI Key

LZVXYGLCVNPQDY-LPJRENJOSA-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 unshiu	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	0.4	ALOGPS
logP	-1.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	244.16 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	180.4 m³·mol⁻¹	ChemAxon
Polarizability	72.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Citrusin I (NP0085178)

MOL for NP0085178 (Citrusin I)

3D MOL for NP0085178 (Citrusin I)

3D SDF for NP0085178 (Citrusin I)

3D-SDF for NP0085178 (Citrusin I)

PDB for NP0085178 (Citrusin I)

3D PDB for NP0085178 (Citrusin I)

SMILES for NP0085178 (Citrusin I)

INCHI for NP0085178 (Citrusin I)

Structure for NP0085178 (Citrusin I)

3D Structure for NP0085178 (Citrusin I)