NP-MRD: Showing NP-Card for psoracorylifol C (NP0029617)

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Record Information

Version

2.0

Created at

2021-06-19 21:12:07 UTC

Updated at

2021-06-29 23:57:05 UTC

NP-MRD ID

NP0029617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psoracorylifol C

Provided By

JEOL Database JEOL Logo

Description

psoracorylifol C is found in Psoralea corylifolia. psoracorylifol C was first documented in 2006 (Yin,S., et al.). Based on a literature review very few articles have been published on ZINC299817422.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123123D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123123D          

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M  END
> <DATABASE_ID>
NP0029617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])O[C@@]2(O[C@@]1([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-5-17(4)10-11-18(12(2)3)20-15(16(17)21-18)13-6-8-14(19)9-7-13/h5-9,12,15-16,19H,1,10-11H2,2-4H3/t15-,16-,17-,18+/m1/s1

> <INCHI_KEY>
BPUKUJAZQKFJAN-TVFCKZIOSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.387

> <EXACT_MASS>
288.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.30807903164507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2S,5R,7R)-2-ethenyl-2-methyl-5-(propan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]phenol

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.641847423000001

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.470163692664862

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096531871661098

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
82.43270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5R,7R)-2-ethenyl-5-isopropyl-2-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.3234   -3.6701   -3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -2.5653   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -2.1642   -1.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2354   -2.2435   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -3.1101   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -2.5017    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.0112    1.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2019   -0.3525    2.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6032    1.1152    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.4220    3.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -0.3519    0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.6852   -0.9015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2209   -0.3847   -1.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8850   -0.8235   -2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.7601   -2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.1435   -3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.5812   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.9268   -5.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -0.6407   -4.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -0.2584   -3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.9171    0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -4.4341   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -3.8317   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -1.8679   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -1.5550   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -1.9891    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -3.2540   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -4.0818   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -3.3244   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -2.6289    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -3.0604    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.8752    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    1.2040    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    1.7118    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    1.5613    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.4570    3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.0503    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.0901    4.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.0023   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    0.7020   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.2009   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.8741   -3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -2.5768   -5.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.2040   -5.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.4857   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  3  1  0
 11  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
 16 17  2  0
 13 21  1  0
 14 13  1  0
  3  2  1  6
 19 20  2  0
 17 18  1  0
 13 12  1  0
  2  1  2  3
 12 11  1  0
  7  8  1  1
  8  9  1  0
 20 14  1  0
  8 10  1  0
 17 19  1  0
  3  4  1  0
 14 15  2  0
 12 39  1  6
 15 16  1  0
 13 40  1  1
  7 21  1  0
 16 42  1  0
 19 44  1  0
 20 45  1  0
 15 41  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  2 24  1  0
 18 43  1  0
  1 22  1  0
  1 23  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
  4 25  1  0
  4 26  1  0
  4 27  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       1.323  -3.670  -3.111  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.824  -2.565  -2.541  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.769  -2.164  -1.070  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.235  -2.244  -0.570  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.906  -3.110  -0.186  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.586  -2.502   1.190  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.228  -1.011   1.052  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.202  -0.353   2.380  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.603   1.115   2.173  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.881  -0.422   3.461  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.382  -0.352   0.500  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.271  -0.685  -0.902  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.221  -0.385  -1.100  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.885  -0.824  -2.381  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.930  -1.760  -2.393  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.536  -2.143  -3.593  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.102  -1.581  -4.788  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.664  -1.927  -5.982  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.081  -0.641  -4.801  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.478  -0.258  -3.602  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.842  -0.917   0.089  0.00  0.00           O+0
HETATM   22  H   UNK     0       0.794  -4.434  -2.553  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.430  -3.832  -4.180  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.346  -1.868  -3.197  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.883  -1.555  -1.127  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.329  -1.989   0.491  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.643  -3.254  -0.697  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.397  -4.082  -0.049  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.048  -3.324  -0.681  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.463  -2.629   1.833  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.245  -3.060   1.636  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.094  -0.875   2.750  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.430   1.204   1.460  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.235   1.712   1.798  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.938   1.561   3.116  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.101  -1.457   3.738  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.811   0.050   3.129  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.551   0.090   4.372  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.897   0.002  -1.482  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.371   0.702  -1.023  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.281  -2.201  -1.463  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.338  -2.874  -3.571  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.366  -2.577  -5.813  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.758  -0.204  -5.742  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.315   0.486  -3.629  0.00  0.00           H+0
CONECT    1    2   22   23                                                  
CONECT    2    3    1   24                                                  
CONECT    3   12    5    2    4                                             
CONECT    4    3   25   26   27                                             
CONECT    5    6    3   28   29                                             
CONECT    6    7    5   30   31                                             
CONECT    7   11    6    8   21                                             
CONECT    8    7    9   10   32                                             
CONECT    9    8   33   34   35                                             
CONECT   10    8   36   37   38                                             
CONECT   11    7   12                                                       
CONECT   12    3   13   11   39                                             
CONECT   13   21   14   12   40                                             
CONECT   14   13   20   15                                                  
CONECT   15   14   16   41                                                  
CONECT   16   17   15   42                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   43                                                       
CONECT   19   20   17   44                                                  
CONECT   20   19   14   45                                                  
CONECT   21   13    7                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
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
    1.3234   -3.6701   -3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -2.5653   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -2.1642   -1.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2354   -2.2435   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -3.1101   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -2.5017    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.0112    1.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2019   -0.3525    2.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6032    1.1152    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.4220    3.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -0.3519    0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.6852   -0.9015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2209   -0.3847   -1.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8850   -0.8235   -2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.7601   -2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.1435   -3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.5812   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.9268   -5.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -0.6407   -4.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -0.2584   -3.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.9171    0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -4.4341   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -3.8317   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -1.8679   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -1.5550   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -1.9891    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -3.2540   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -4.0818   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -3.3244   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -2.6289    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -3.0604    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.8752    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    1.2040    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    1.7118    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    1.5613    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.4570    3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.0503    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.0901    4.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.0023   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    0.7020   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.2009   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.8741   -3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -2.5768   -5.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.2040   -5.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.4857   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  3  1  0
 11  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
 16 17  2  0
 13 21  1  0
 14 13  1  0
  3  2  1  6
 19 20  2  0
 17 18  1  0
 13 12  1  0
  2  1  2  3
 12 11  1  0
  7  8  1  1
  8  9  1  0
 20 14  1  0
  8 10  1  0
 17 19  1  0
  3  4  1  0
 14 15  2  0
 12 39  1  6
 15 16  1  0
 13 40  1  1
  7 21  1  0
 16 42  1  0
 19 44  1  0
 20 45  1  0
 15 41  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  2 24  1  0
 18 43  1  0
  1 22  1  0
  1 23  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₃

Average Mass

288.3870 Da

Monoisotopic Mass

288.17254 Da

IUPAC Name

4-[(1S,2S,5R,7R)-2-ethenyl-2-methyl-5-(propan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-7-yl]phenol

Traditional Name

4-[(1S,2S,5R,7R)-2-ethenyl-5-isopropyl-2-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])O[C@@]2(O[C@@]1([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H24O3/c1-5-17(4)10-11-18(12(2)3)20-15(16(17)21-18)13-6-8-14(19)9-7-13/h5-9,12,15-16,19H,1,10-11H2,2-4H3/t15-,16-,17-,18+/m1/s1

InChI Key

BPUKUJAZQKFJAN-TVFCKZIOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Cullen corylifolium	JEOL database	Yin,S., et al, Tetrahedron 62, 2568 (2006)

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	3.55	ALOGPS
logP	4.64	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.43 m³·mol⁻¹	ChemAxon
Polarizability	32.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125181501

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yin,S., et al. (2006). Yin,S., et al, Tetrahedron 62, 2568 (2006). Tetrahedron.

Showing NP-Card for psoracorylifol C (NP0029617)

MOL for NP0029617 (psoracorylifol C)

3D MOL for NP0029617 (psoracorylifol C)

3D SDF for NP0029617 (psoracorylifol C)

3D-SDF for NP0029617 (psoracorylifol C)

PDB for NP0029617 (psoracorylifol C)

3D PDB for NP0029617 (psoracorylifol C)

SMILES for NP0029617 (psoracorylifol C)

INCHI for NP0029617 (psoracorylifol C)

Structure for NP0029617 (psoracorylifol C)

3D Structure for NP0029617 (psoracorylifol C)