NP-MRD: Showing NP-Card for pervillinine (NP0030751)

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Record Information

Version

2.0

Created at

2021-06-19 22:01:46 UTC

Updated at

2021-06-29 23:58:55 UTC

NP-MRD ID

NP0030751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pervillinine

Provided By

JEOL Database JEOL Logo

Description

pervillinine is found in Millettia pervilleana. pervillinine was first documented in 2003 (Palazzino, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100013D          

 46 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100013D          

 46 50  0  0  0  0            999 V2000
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 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(O[C@@]3([H])C4=C([H])C5=C(O[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C5([H])[H])C([H])=C4OC([H])([H])[C@@]23[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-10(2)16-5-11-4-13-18(7-17(11)25-16)24-9-14-12-6-15(22)20(23-3)8-19(12)26-21(13)14/h4,6-8,14,16,21-22H,1,5,9H2,2-3H3/t14-,16+,21-/m0/s1

> <INCHI_KEY>
UUUQIJLJFWMTGD-PXARDIRTSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.386

> <EXACT_MASS>
352.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.269570613439676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6R,13R)-17-methoxy-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,19}]icosa-2,4(8),9,14(19),15,17-hexaen-16-ol

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.425818802

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.315410836736225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2854362163405515

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
95.9488

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R,13R)-17-methoxy-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,19}]icosa-2,4(8),9,14(19),15,17-hexaen-16-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    6.1726   -1.8262   -3.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -0.8808   -2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    0.3817   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -1.0287   -2.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5600   -1.3170   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -0.5060   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.4604    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.4453    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.2729   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.2369   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    0.3314   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    0.1827   -2.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.1770   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    1.7715   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.6160    0.8194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700    0.9540    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.4524    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.5713    2.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    1.0534    2.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -0.7813    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371   -1.5093    3.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -2.8820    3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -1.2623    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -0.3729    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -0.7115    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.5715    1.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2408   -1.7128   -3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.7353   -3.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.4980   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    0.3836   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    1.2572   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -1.8361   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -2.3844   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -0.9601   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -1.1025    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    1.8877   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.8549   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    2.5477   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    2.5739    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    2.4830    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521    0.2896    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -3.3226    3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -3.4241    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -2.9918    4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -2.2873    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    0.8423    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
  9 13  1  0
  8 26  1  0
 15 14  1  0
 14 13  1  0
  6 11  2  0
 11 12  1  0
 16 24  2  0
 12  4  1  0
 24 23  1  0
  5  6  1  0
 23 20  2  0
  4  5  1  0
 20 18  1  0
  6  7  1  0
 18 17  2  0
 17 16  1  0
  7  8  2  0
  4  2  1  0
 26 25  1  0
  2  3  1  0
  9 10  2  0
  2  1  2  3
 10 11  1  0
 20 21  1  0
  9  8  1  0
 21 22  1  0
 26 46  1  1
 16 15  1  0
 15 39  1  1
 15 26  1  0
 18 19  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 23 45  1  0
 17 40  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  1 27  1  0
  1 28  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 19 41  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       6.173  -1.826  -3.221  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.452  -0.881  -2.593  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.097   0.382  -2.088  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.957  -1.029  -2.381  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.560  -1.317  -0.919  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.324  -0.506  -0.839  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.364  -0.460   0.158  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.297   0.445   0.023  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.229   1.273  -1.116  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   1.237  -2.097  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.248   0.331  -1.939  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.285   0.183  -2.822  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.784   2.177  -1.311  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.004   1.772  -0.682  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.817   1.616   0.819  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.970   0.954   1.478  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.220   1.452   1.791  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.132   0.571   2.365  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.375   1.053   2.680  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.819  -0.781   2.619  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.837  -1.509   3.182  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.565  -2.882   3.443  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.551  -1.262   2.291  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.650  -0.373   1.734  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.375  -0.712   1.354  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.730   0.572   1.118  0.00  0.00           C+0
HETATM   27  H   UNK     0       7.241  -1.713  -3.382  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.715  -2.735  -3.600  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.937   0.498  -1.012  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.179   0.384  -2.260  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.684   1.257  -2.599  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.571  -1.836  -3.020  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.380  -2.384  -0.760  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.296  -0.960  -0.193  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.440  -1.103   1.031  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.179   1.888  -2.962  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.373   0.855  -1.163  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.750   2.548  -0.886  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.550   2.574   1.280  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.494   2.483   1.596  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.852   0.290   3.060  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.464  -3.323   3.883  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.347  -3.424   2.517  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.751  -2.992   4.168  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.245  -2.287   2.454  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.211   0.842   2.050  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   29   30   31                                             
CONECT    4   12    5    2   32                                             
CONECT    5    6    4   33   34                                             
CONECT    6   11    5    7                                                  
CONECT    7    6    8   35                                                  
CONECT    8   26    7    9                                                  
CONECT    9   13   10    8                                                  
CONECT   10    9   11   36                                                  
CONECT   11    6   12   10                                                  
CONECT   12   11    4                                                       
CONECT   13    9   14                                                       
CONECT   14   15   13   37   38                                             
CONECT   15   14   16   39   26                                             
CONECT   16   24   17   15                                                  
CONECT   17   18   16   40                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   41                                                       
CONECT   20   23   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   42   43   44                                             
CONECT   23   24   20   45                                                  
CONECT   24   25   16   23                                                  
CONECT   25   24   26                                                       
CONECT   26    8   25   46   15                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    6.1726   -1.8262   -3.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -0.8808   -2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    0.3817   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -1.0287   -2.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5600   -1.3170   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -0.5060   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.4604    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.4453    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.2729   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.2369   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    0.3314   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    0.1827   -2.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.1770   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    1.7715   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.6160    0.8194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9700    0.9540    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.4524    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.5713    2.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    1.0534    2.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -0.7813    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8371   -1.5093    3.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -2.8820    3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -1.2623    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -0.3729    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -0.7115    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.5715    1.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2408   -1.7128   -3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.7353   -3.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.4980   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    0.3836   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    1.2572   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -1.8361   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -2.3844   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -0.9601   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -1.1025    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    1.8877   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.8549   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    2.5477   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    2.5739    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    2.4830    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8521    0.2896    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643   -3.3226    3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -3.4241    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -2.9918    4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -2.2873    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    0.8423    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
  9 13  1  0
  8 26  1  0
 15 14  1  0
 14 13  1  0
  6 11  2  0
 11 12  1  0
 16 24  2  0
 12  4  1  0
 24 23  1  0
  5  6  1  0
 23 20  2  0
  4  5  1  0
 20 18  1  0
  6  7  1  0
 18 17  2  0
 17 16  1  0
  7  8  2  0
  4  2  1  0
 26 25  1  0
  2  3  1  0
  9 10  2  0
  2  1  2  3
 10 11  1  0
 20 21  1  0
  9  8  1  0
 21 22  1  0
 26 46  1  1
 16 15  1  0
 15 39  1  1
 15 26  1  0
 18 19  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 23 45  1  0
 17 40  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  1 27  1  0
  1 28  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 19 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₅

Average Mass

352.3860 Da

Monoisotopic Mass

352.13107 Da

IUPAC Name

(1R,6R,13R)-17-methoxy-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,19}]icosa-2,4(8),9,14(19),15,17-hexaen-16-ol

Traditional Name

(1R,6R,13R)-17-methoxy-6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,19}]icosa-2,4(8),9,14(19),15,17-hexaen-16-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(O[C@@]3([H])C4=C([H])C5=C(O[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C5([H])[H])C([H])=C4OC([H])([H])[C@@]23[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C21H20O5/c1-10(2)16-5-11-4-13-18(7-17(11)25-16)24-9-14-12-6-15(22)20(23-3)8-19(12)26-21(13)14/h4,6-8,14,16,21-22H,1,5,9H2,2-3H3/t14-,16+,21-/m0/s1

InChI Key

UUUQIJLJFWMTGD-PXARDIRTSA-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
Millettia pervilleana	JEOL database	Palazzino, G., et al., Phytochemistry 63, 471 (2003)

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	3.28	ALOGPS
logP	3.43	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.32	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.95 m³·mol⁻¹	ChemAxon
Polarizability	39.27 Å³	ChemAxon
Number of Rings	5	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

Palazzino, G., et al. (2003). Palazzino, G., et al., Phytochemistry 63, 471 (2003) . Phytochem..

Showing NP-Card for pervillinine (NP0030751)

MOL for NP0030751 (pervillinine)

3D MOL for NP0030751 (pervillinine)

3D SDF for NP0030751 (pervillinine)

3D-SDF for NP0030751 (pervillinine)

PDB for NP0030751 (pervillinine)

3D PDB for NP0030751 (pervillinine)

SMILES for NP0030751 (pervillinine)

INCHI for NP0030751 (pervillinine)

Structure for NP0030751 (pervillinine)

3D Structure for NP0030751 (pervillinine)