NP-MRD: Showing NP-Card for Trewiasine (NP0081386)

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Record Information

Version

2.0

Created at

2022-04-29 02:21:24 UTC

Updated at

2022-04-29 02:21:24 UTC

NP-MRD ID

NP0081386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trewiasine

Description

Trewiasine is found in Asimina triloba and Trewia nudiflora .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204212D          

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M  END

     RDKit          3D

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 44 93  1  0
 44 94  1  0
 42 91  1  6
 45 95  1  0
 46 96  1  0
 47 97  1  0
 49 98  1  0
 49 99  1  0
 49100  1  0
 50101  1  6
 52102  1  0
 52103  1  0
 52104  1  0
  4 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  6 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  6
 19 64  1  1
 20 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  1
 32 82  1  6
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  1
 35 87  1  0
 35 88  1  0
 37 89  1  0
 38 90  1  0
M  END


  Mrv1652304292204212D          

 52 55  0  0  1  0            999 V2000
    2.1894   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.9199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0402   -0.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8355    0.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8271    1.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0925    2.0865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1020    2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    2.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    4.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    2.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    2.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1357    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4231   -0.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4331    0.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    1.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    5.3466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    4.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    4.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    2.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    1.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    2.4990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9504    2.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649    3.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 20 25  1  6  0  0  0
 19 26  1  1  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 14 29  1  6  0  0  0
 29 30  1  0  0  0  0
 13 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 41 49  1  1  0  0  0
  5 50  1  6  0  0  0
  5 51  1  0  0  0  0
  4 51  1  1  0  0  0
  3 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1\C=C\C=C(C)\[C@H](OC)C2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@@H](C)[C@@H]2C[C@]1(O)NC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C37H52ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,19,21-22,26-28,31-32,46H,17-18H2,1-11H3,(H,39,45)/b14-12+,20-13+/t21-,22+,26-,27-,28+,31-,32+,36+,37-/m0/s1

> <INCHI_KEY>
GNTFDQQBHGBGMN-PZXULCMBSA-N

> <FORMULA>
C37H52ClN3O11

> <MOLECULAR_WEIGHT>
750.28

> <EXACT_MASS>
749.3290372

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.77786375061422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5R,6R,15S,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2R)-2-(N,2-dimethylpropanamido)propanoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.8380109313333333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.712734950199915

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.36836911050447

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3017134789280087

> <JCHEM_POLAR_SURFACE_AREA>
165.70000000000002

> <JCHEM_REFRACTIVITY>
191.4675000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5R,6R,15S,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2R)-2-(N,2-dimethylpropanamido)propanoate

> <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  C   UNK     0       4.087  -0.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.837  -1.717   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.675  -0.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.293   1.584   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.277   3.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.906   3.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.924   5.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.678   6.354   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.558   5.297   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.826   7.663   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.268   7.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.029   5.946   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.476   5.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.424   3.804   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.253   2.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.049   1.287   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.092   0.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.707  -1.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.965  -2.050   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.523  -1.816   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.542   0.215   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.270   0.710   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.900   2.205   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.055  -0.658   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.685  -2.826   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.600  -3.546   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.121  -3.977   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.100   3.534   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.813   3.138   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.084   4.008   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.658   6.383   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.398   7.916   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.943   8.460   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0      -0.696   9.980   0.000  0.00  0.00          Cl+0
HETATM   35  O   UNK     0      -3.585   8.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.028   8.359   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.480   9.057   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.240   4.665   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.573   3.895   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.819   2.990   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.907   4.665   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.241   3.895   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      10.574   4.665   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.574   6.205   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.908   3.895   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.242   4.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.908   2.355   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.241   2.355   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.907   6.205   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.807   3.301   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.619   2.367   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.195   0.123   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5   51                                                  
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   37                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19    1   21   25                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    2                                                       
CONECT   25   20                                                            
CONECT   26   19   27                                                       
CONECT   27   26                                                            
CONECT   28   15                                                            
CONECT   29   14   30                                                       
CONECT   30   29                                                            
CONECT   31   13   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   11   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35                                                            
CONECT   37   10                                                            
CONECT   38    6   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42                                                            
CONECT   49   41                                                            
CONECT   50    5                                                            
CONECT   51    5    4                                                       
CONECT   52    3                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₂ClN₃O₁₁

Average Mass

750.2800 Da

Monoisotopic Mass

749.32904 Da

IUPAC Name

(1S,2S,3R,5R,6R,15S,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2R)-2-(N,2-dimethylpropanamido)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C\C=C(C)\[C@H](OC)C2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)C(C)C)[C@@]2(C)O[C@@H]2[C@@H](C)[C@@H]2C[C@]1(O)NC(=O)O2

InChI Identifier

InChI=1S/C37H52ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,19,21-22,26-28,31-32,46H,17-18H2,1-11H3,(H,39,45)/b14-12+,20-13+/t21-,22+,26-,27-,28+,31-,32+,36+,37-/m0/s1

InChI Key

GNTFDQQBHGBGMN-PZXULCMBSA-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
Asimina triloba	Plant	KNApSAcK
Trewia nudiflora	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	3.2	ALOGPS
logP	3.84	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	165.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.47 m³·mol⁻¹	ChemAxon
Polarizability	75.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Trewiasine (NP0081386)

MOL for NP0081386 (Trewiasine)

3D MOL for NP0081386 (Trewiasine)

3D SDF for NP0081386 (Trewiasine)

3D-SDF for NP0081386 (Trewiasine)

PDB for NP0081386 (Trewiasine)

3D PDB for NP0081386 (Trewiasine)

SMILES for NP0081386 (Trewiasine)

INCHI for NP0081386 (Trewiasine)

Structure for NP0081386 (Trewiasine)

3D Structure for NP0081386 (Trewiasine)