NP-MRD: Showing NP-Card for trijugin B (NP0035360)

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Record Information

Version

2.0

Created at

2021-06-20 18:49:37 UTC

Updated at

2021-06-30 00:06:17 UTC

NP-MRD ID

NP0035360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trijugin B

Provided By

JEOL Database JEOL Logo

Description

trijugin B is found in Salvia trijuga. trijugin B was first documented in 2010 (Pan, Z. -H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120493D          

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M  END


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  7  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/C(=O)O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O7/c1-9-14(4)23(27)30-19-15(5)11-10-12-24(8)22(31-24)21(29-17(7)26)18(13(2)3)20(19)28-16(6)25/h9,11,13,18-22H,10,12H2,1-8H3/b14-9+,15-11-/t18-,19-,20+,21-,22+,24+/m0/s1

> <INCHI_KEY>
VAHXUPCHSREXPT-RGQRCOSASA-N

> <FORMULA>
C24H36O7

> <MOLECULAR_WEIGHT>
436.545

> <EXACT_MASS>
436.246103499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.170182008382014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-2,4-bis(acetyloxy)-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.160471460666666

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24120060269146

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
115.46140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,5S,6Z,10R)-2,4-bis(acetyloxy)-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 30 67  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.547  -3.729  -1.762  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.492  -2.687  -1.566  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.193  -2.754  -1.925  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.522  -3.920  -2.590  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.268  -1.606  -1.671  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.199  -1.466  -2.248  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.757  -0.776  -0.716  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.898   0.324  -0.335  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.839   1.486  -0.040  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.706   1.364   1.189  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.012   2.545  -0.865  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.453   2.750  -2.256  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.184   3.610  -2.324  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.041   2.825  -1.934  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.611   1.892  -2.964  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.072   3.565  -1.270  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.292   2.687  -0.439  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.990   1.492   0.159  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.291   1.923   0.611  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.265   0.977   0.633  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.561   1.589   1.066  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.116  -0.205   0.358  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.184   0.843   1.337  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.738   1.826   2.490  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.318   1.102   3.784  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.832   2.830   2.900  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.103  -0.157   0.775  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.630  -0.756   1.870  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.805  -2.104   1.867  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.612  -2.510   3.063  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.379  -2.885   1.030  0.00  0.00           O+0
HETATM   32  H   UNK     0      -4.891  -4.095  -0.790  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.216  -4.585  -2.353  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.404  -3.287  -2.281  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.865  -1.783  -1.087  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.597  -4.179  -2.063  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.136  -4.823  -2.600  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.271  -3.672  -3.627  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.292   0.596  -1.199  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.469   2.150   1.233  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.120   1.437   2.104  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.236   0.406   1.190  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.714   3.325  -0.565  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.303   1.788  -2.759  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.236   3.256  -2.836  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.057   3.977  -3.350  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.299   4.500  -1.692  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.966   1.021  -3.106  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.610   1.534  -2.691  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.706   2.402  -3.928  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.636   3.198   0.250  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.131   0.735  -0.621  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.469   1.966   2.087  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.839   2.394   0.381  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.347   0.828   1.043  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.900   0.183   1.851  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.118   2.416   2.150  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.232   1.804   4.621  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.663   0.633   3.698  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.049   0.338   4.067  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.744   2.314   3.215  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.079   3.524   2.093  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.497   3.452   3.738  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.697  -0.953   0.304  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.077  -2.245   3.978  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.589  -2.021   3.032  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.764  -3.593   3.047  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1   35                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   36   37   38                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   27    9    7   39                                             
CONECT    9   11    8   10                                                  
CONECT   10    9   40   41   42                                             
CONECT   11    9   12   43                                                  
CONECT   12   13   11   44   45                                             
CONECT   13   14   12   46   47                                             
CONECT   14   16   15   13   17                                             
CONECT   15   14   48   49   50                                             
CONECT   16   14   17                                                       
CONECT   17   51   18   14   16                                             
CONECT   18   23   19   17   52                                             
CONECT   19   18   20                                                       
CONECT   20   21   19   22                                                  
CONECT   21   20   53   54   55                                             
CONECT   22   20                                                            
CONECT   23   18   24   27   56                                             
CONECT   24   23   25   26   57                                             
CONECT   25   24   58   59   60                                             
CONECT   26   24   61   62   63                                             
CONECT   27    8   28   23   64                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   65   66   67                                             
CONECT   31   29                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

RDKit          3D

67 68  0  0  0  0  0  0  0  0999 V2000
   -4.5469   -3.7290   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -2.6874   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -2.7544   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -3.9198   -2.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -1.6062   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -1.4658   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -0.7760   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    0.3243   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8388    1.4860   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    1.3644    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    2.5452   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.7500   -2.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    3.6098   -2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.8247   -1.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6113    1.8916   -2.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    3.5654   -1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    2.6865   -0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9905    1.4924    0.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2909    1.9228    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    0.9769    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    1.5887    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.2045    0.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    0.8432    1.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7378    1.8262    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3181    1.1019    3.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    2.8298    2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -0.1566    0.7745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6303   -0.7555    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -2.1042    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -2.5097    3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -2.8850    1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907   -4.0947   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -4.5854   -2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -3.2867   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -1.7831   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.1792   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -4.8229   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -3.6725   -3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    0.5962   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    2.1498    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    1.4373    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361    0.4063    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    3.3248   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    1.7884   -2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    3.2558   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    3.9768   -3.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    4.4997   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    1.0209   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    1.5338   -2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    2.4023   -3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    3.1979    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.7354   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    1.9663    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391    2.3940    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470    0.8280    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    0.1830    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    2.4155    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    1.8043    4.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.6325    3.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.3378    4.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    2.3137    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    3.5243    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    3.4519    3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -0.9526    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -2.2454    3.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.0206    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -3.5926    3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 11  9  2  0
  8 27  1  0
 23 18  1  0
 17 51  1  1
  9  8  1  0
  8  7  1  0
 18 19  1  0
 27 28  1  0
 17 18  1  0
 14 15  1  6
 23 24  1  0
  9 10  1  0
 23 27  1  0
 20 21  1  0
 19 20  1  0
  7  5  1  0
 14 13  1  0
  5  3  1  0
 24 25  1  0
  3  2  2  0
 13 12  1  0
  2  1  1  0
 20 22  2  0
  5  6  2  0
 12 11  1  0
  3  4  1  0
 24 26  1  0
 28 29  1  0
 17 14  1  0
 29 30  1  0
 16 17  1  0
 29 31  2  0
  8 39  1  6
 27 64  1  6
 13 46  1  0
 13 47  1  0
 12 44  1  0
 12 45  1  0
 11 43  1  0
 23 56  1  1
 18 52  1  6
 24 57  1  6
 25 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
  2 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆O₇

Average Mass

436.5450 Da

Monoisotopic Mass

436.24610 Da

IUPAC Name

(1R,2S,3S,4R,5S,6Z,10R)-2,4-bis(acetyloxy)-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate

Traditional Name

(1R,2S,3S,4R,5S,6Z,10R)-2,4-bis(acetyloxy)-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/C(=O)O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H36O7/c1-9-14(4)23(27)30-19-15(5)11-10-12-24(8)22(31-24)21(29-17(7)26)18(13(2)3)20(19)28-16(6)25/h9,11,13,18-22H,10,12H2,1-8H3/b14-9+,15-11-/t18-,19-,20+,21-,22+,24+/m0/s1

InChI Key

VAHXUPCHSREXPT-RGQRCOSASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia trijuga	JEOL database	Pan, Z. -H., et al, J. Nat. Prod. 73, 1146 (2010)

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	4.35	ALOGPS
logP	4.16	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.46 m³·mol⁻¹	ChemAxon
Polarizability	47.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Pan, Z. -H., et al. (2010). Pan, Z. -H., et al, J. Nat. Prod. 73, 1146 (2010). J. Nat. Prod..

Showing NP-Card for trijugin B (NP0035360)

MOL for NP0035360 (trijugin B)

3D MOL for NP0035360 (trijugin B)

3D SDF for NP0035360 (trijugin B)

3D-SDF for NP0035360 (trijugin B)

PDB for NP0035360 (trijugin B)

3D PDB for NP0035360 (trijugin B)

SMILES for NP0035360 (trijugin B)

INCHI for NP0035360 (trijugin B)

Structure for NP0035360 (trijugin B)

3D Structure for NP0035360 (trijugin B)