NP-MRD: Showing NP-Card for Chlorodesnkolbisine. (NP0025282)

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Record Information

Version

2.0

Created at

2021-06-19 17:26:47 UTC

Updated at

2021-06-29 23:50:08 UTC

NP-MRD ID

NP0025282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorodesnkolbisine.

Provided By

JEOL Database JEOL Logo

Description

Chlorodesnkolbisine. is found in Ertela (Monnieria) trifolia (L.), Ertela trifolia L. Kuntze, Monnieria trifolia and Teclea nobilis . Chlorodesnkolbisine. was first documented in 2008 (Cao, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119263D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119263D          

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M  END
> <DATABASE_ID>
NP0025282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C2N=C3OC([H])=C([H])C3=C(OC([H])([H])[H])C2=C1[H])C(Cl)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClNO5/c1-18(2,19)15(21)9-25-14-7-11-12(8-13(14)22-3)20-17-10(5-6-24-17)16(11)23-4/h5-8,15,21H,9H2,1-4H3/t15-/m1/s1

> <INCHI_KEY>
MBWWQHXJEXIFKG-OAHLLOKOSA-N

> <FORMULA>
C18H20ClNO5

> <MOLECULAR_WEIGHT>
365.81

> <EXACT_MASS>
365.1030004

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.96963448626276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-chloro-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-methylbutan-2-ol

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.915778725000001

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.175317811274464

> <JCHEM_PKA_STRONGEST_BASIC>
3.2622948322453826

> <JCHEM_POLAR_SURFACE_AREA>
73.95000000000002

> <JCHEM_REFRACTIVITY>
92.52540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-chloro-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-methylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.4649   -2.3252    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.2280   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.1804   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.1157   -1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.9993   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.9485   -3.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -2.7862   -4.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -3.6411   -4.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -3.1685   -5.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -2.0191   -6.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -1.7695   -5.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -0.8095   -4.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.2575   -5.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.1441   -6.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -0.9007   -3.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.0497   -3.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.0892   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.8322   -1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.9622   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    2.3868    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    1.3303    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    3.7259    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    4.0434    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    3.7075    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    5.0754   -0.3628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -3.2760    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.3203    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -2.2112    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -2.9743   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -3.7491   -6.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -1.4306   -7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.5897   -6.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    0.7514   -7.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.8386   -7.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    0.8980   -3.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    2.7508   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.6990   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    2.4500   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.4882    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    4.0714    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    3.2916    2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    5.0153    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    3.5798    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    4.6442    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.8932    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  5  1  0
 18 19  1  0
 22 24  1  0
 20 22  1  0
 22 25  1  0
 15 12  1  0
  5  6  1  0
  6  7  2  0
 11 12  2  0
 11  7  1  0
 17  3  2  0
 20 21  1  0
 19 20  1  0
 22 23  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 17 16  1  0
 12 13  1  0
  3  4  1  0
 13 14  1  0
 17 18  1  0
  4  5  2  0
  3  2  1  0
 15 16  2  0
  2  1  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
  4 29  1  0
 16 35  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.465  -2.325   0.847  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.739  -1.228  -0.017  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.054  -1.180  -1.204  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.110  -2.116  -1.635  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.543  -1.999  -2.858  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.434  -2.949  -3.162  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.056  -2.786  -4.339  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.015  -3.641  -4.796  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.435  -3.168  -5.998  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.757  -2.019  -6.330  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.854  -1.770  -5.263  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.885  -0.810  -4.941  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.632   0.258  -5.778  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.248  -0.144  -6.830  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.230  -0.901  -3.694  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.716   0.050  -3.266  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.089  -2.028  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.275   0.832  -1.652  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.657   1.962  -1.002  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.589   2.387   0.148  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.604   1.330   1.129  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.208   3.726   0.834  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.198   4.043   1.966  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.785   3.708   1.409  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -2.309   5.075  -0.363  0.00  0.00          Cl+0
HETATM   26  H   UNK     0      -1.730  -3.276   0.373  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.419  -2.320   1.170  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.089  -2.211   1.738  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.148  -2.974  -1.022  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.209  -3.749  -6.481  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.895  -1.431  -7.226  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.168  -0.590  -6.435  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.522   0.751  -7.396  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.248  -0.839  -7.516  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.973   0.898  -3.895  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.547   2.751  -1.752  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.668   1.699  -0.605  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.616   2.450  -0.234  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.645   0.488   0.627  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.229   4.071   1.595  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.151   3.292   2.761  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.983   5.015   2.425  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.030   3.580   0.627  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.556   4.644   1.931  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.660   2.893   2.131  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3   17    4    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5   15    6    4                                                  
CONECT    6    5    7                                                       
CONECT    7    6   11    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   31                                                  
CONECT   11   12    7   10                                                  
CONECT   12   15   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   32   33   34                                             
CONECT   15    5   12   16                                                  
CONECT   16   17   15   35                                                  
CONECT   17    3   16   18                                                  
CONECT   18   19   17                                                       
CONECT   19   18   20   36   37                                             
CONECT   20   22   21   19   38                                             
CONECT   21   20   39                                                       
CONECT   22   24   20   25   23                                             
CONECT   23   22   40   41   42                                             
CONECT   24   22   43   44   45                                             
CONECT   25   22                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   14                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   16                                                            
CONECT   36   19                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -1.4649   -2.3252    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.2280   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.1804   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.1157   -1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.9993   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.9485   -3.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -2.7862   -4.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -3.6411   -4.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -3.1685   -5.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -2.0191   -6.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -1.7695   -5.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -0.8095   -4.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.2575   -5.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.1441   -6.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -0.9007   -3.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.0497   -3.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.0892   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.8322   -1.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.9622   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    2.3868    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    1.3303    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    3.7259    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    4.0434    1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    3.7075    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    5.0754   -0.3628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -3.2760    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.3203    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -2.2112    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -2.9743   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -3.7491   -6.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -1.4306   -7.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.5897   -6.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    0.7514   -7.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.8386   -7.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    0.8980   -3.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    2.7508   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.6990   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    2.4500   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.4882    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    4.0714    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    3.2916    2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    5.0153    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    3.5798    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    4.6442    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.8932    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  5  1  0
 18 19  1  0
 22 24  1  0
 20 22  1  0
 22 25  1  0
 15 12  1  0
  5  6  1  0
  6  7  2  0
 11 12  2  0
 11  7  1  0
 17  3  2  0
 20 21  1  0
 19 20  1  0
 22 23  1  0
  7  8  1  0
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 17 16  1  0
 12 13  1  0
  3  4  1  0
 13 14  1  0
 17 18  1  0
  4  5  2  0
  3  2  1  0
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 10 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀ClNO₅

Average Mass

365.8100 Da

Monoisotopic Mass

365.10300 Da

IUPAC Name

(2R)-3-chloro-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-methylbutan-2-ol

Traditional Name

(2R)-3-chloro-1-({4,7-dimethoxyfuro[2,3-b]quinolin-6-yl}oxy)-3-methylbutan-2-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C2N=C3OC([H])=C([H])C3=C(OC([H])([H])[H])C2=C1[H])C(Cl)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H20ClNO5/c1-18(2,19)15(21)9-25-14-7-11-12(8-13(14)22-3)20-17-10(5-6-24-17)16(11)23-4/h5-8,15,21H,9H2,1-4H3/t15-/m1/s1

InChI Key

MBWWQHXJEXIFKG-OAHLLOKOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Ertela (Monnieria) trifolia (L.)	JEOL database	Cao, S., et al, Phytochem. 69, 553 (2008)
Ertela trifolia L. Kuntze	Plant	KNApSAcK
Monnieria trifolia	Plant	KNApSAcK
Vepris nobilis	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	3.59	ALOGPS
logP	2.92	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.53 m³·mol⁻¹	ChemAxon
Polarizability	37.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Cao, S., et al. (2008). Cao, S., et al, Phytochem. 69, 553 (2008). Phytochem..

Showing NP-Card for Chlorodesnkolbisine. (NP0025282)

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3D-SDF for NP0025282 (Chlorodesnkolbisine.)

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3D PDB for NP0025282 (Chlorodesnkolbisine.)

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Structure for NP0025282 (Chlorodesnkolbisine.)

3D Structure for NP0025282 (Chlorodesnkolbisine.)