NP-MRD: Showing NP-Card for lyratol C (NP0038099)

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Record Information

Version

2.0

Created at

2021-06-20 20:52:47 UTC

Updated at

2021-06-30 00:10:42 UTC

NP-MRD ID

NP0038099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lyratol C

Provided By

JEOL Database JEOL Logo

Description

lyratol C is found in Solanum lyratum. lyratol C was first documented in 2009 (Ren, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122523D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122523D          

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M  END
> <DATABASE_ID>
NP0038099

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O4/c1-9-6-12(17)13(18)14(2)5-4-10(7-11(9)14)15(3,19)8-16/h10-13,16-19H,1,4-8H2,2-3H3/t10-,11+,12+,13-,14-,15-/m0/s1

> <INCHI_KEY>
QLYUSONKBWKHRY-RHTUOURWSA-N

> <FORMULA>
C15H26O4

> <MOLECULAR_WEIGHT>
270.369

> <EXACT_MASS>
270.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.034256571897437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4aR,6S,8aS)-6-[(2R)-1,2-dihydroxypropan-2-yl]-8a-methyl-4-methylidene-decahydronaphthalene-1,2-diol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.17910327733333306

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.02469731169144

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.409598942209943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.071540789637546

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
72.78219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aR,6S,8aS)-6-[(2R)-1,2-dihydroxypropan-2-yl]-8a-methyl-4-methylidene-octahydronaphthalene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.6480   -2.2450    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -2.3481    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -3.6401    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -3.4126    1.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4892   -4.6132    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -2.2679    1.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7104   -2.1053    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.9377    1.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4105   -0.3596    2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0976    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    1.3626   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    1.0450   -0.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2513    2.3329   -1.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7268    3.2015   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    3.1352   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    2.0290   -2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.3032   -3.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.0401   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.2414    0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1543   -3.0844    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.3338    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -4.0676    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -4.4017    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -3.2112    2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -4.3538    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -2.5986    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.5021    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.5645    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -0.1252    3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -1.0569    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -0.3646   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.3932    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    1.9328    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    1.9958   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.5423   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    3.5552    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    4.1074   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    2.6741    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    2.6675   -2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    2.9617   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    1.4506   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.1497   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    0.5086    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.2426   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.6628   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
  8 19  1  0
  4  5  1  0
 19 45  1  6
  4  3  1  0
  8  9  1  1
  4  6  1  0
  6  7  1  0
  3  2  1  0
 12 13  1  0
  2 19  1  0
  2  1  2  3
  8  6  1  0
 13 14  1  0
  8 10  1  0
 13 16  1  0
 19 18  1  0
 16 17  1  0
 18 12  1  0
 13 15  1  6
  4 24  1  1
  3 22  1  0
  3 23  1  0
  6 26  1  6
 18 43  1  0
 18 44  1  0
 12 35  1  6
 11 33  1  0
 11 34  1  0
 10 31  1  0
 10 32  1  0
  5 25  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
  7 27  1  0
  1 20  1  0
  1 21  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 15 39  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      -2.648  -2.245   1.400  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.378  -2.348   0.976  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.607  -3.640   1.143  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.706  -3.413   1.891  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.489  -4.613   1.854  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.532  -2.268   1.266  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.710  -2.105   2.070  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.727  -0.938   1.125  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.411  -0.360   2.528  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.578   0.098   0.343  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.806   1.363  -0.042  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.482   1.045  -0.828  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.251   2.333  -1.268  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.727   3.201  -0.101  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.337   3.135  -2.041  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.452   2.029  -2.196  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.999   1.303  -3.341  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.353   0.040  -0.049  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.569  -1.241   0.307  0.00  0.00           C+0
HETATM   20  H   UNK     0      -3.154  -3.084   1.870  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.228  -1.334   1.302  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.402  -4.068   0.152  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.194  -4.402   1.671  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.511  -3.211   2.950  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.353  -4.354   2.232  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.884  -2.599   0.280  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.308  -1.502   1.595  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.172   0.565   2.476  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.332  -0.125   3.074  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.164  -1.057   3.145  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.960  -0.365  -0.577  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.457   0.393   0.927  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.577   1.933   0.863  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.467   1.996  -0.646  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.146   0.542  -1.747  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.890   3.555   0.509  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.220   4.107  -0.473  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.436   2.674   0.544  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.248   2.668  -2.896  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.893   2.962  -2.566  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.230   1.451  -1.691  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.780   1.150  -3.902  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.750   0.509   0.858  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.215  -0.243  -0.664  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.253  -1.663  -0.662  0.00  0.00           H+0
CONECT    1    2   20   21                                                  
CONECT    2    3   19    1                                                  
CONECT    3    4    2   22   23                                             
CONECT    4    5    3    6   24                                             
CONECT    5    4   25                                                       
CONECT    6    4    7    8   26                                             
CONECT    7    6   27                                                       
CONECT    8   19    9    6   10                                             
CONECT    9    8   28   29   30                                             
CONECT   10   11    8   31   32                                             
CONECT   11   12   10   33   34                                             
CONECT   12   11   13   18   35                                             
CONECT   13   12   14   16   15                                             
CONECT   14   13   36   37   38                                             
CONECT   15   13   39                                                       
CONECT   16   13   17   40   41                                             
CONECT   17   16   42                                                       
CONECT   18   19   12   43   44                                             
CONECT   19    8   45    2   18                                             
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
   -2.6480   -2.2450    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -2.3481    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -3.6401    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -3.4126    1.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4892   -4.6132    1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -2.2679    1.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7104   -2.1053    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.9377    1.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4105   -0.3596    2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0976    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    1.3626   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    1.0450   -0.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2513    2.3329   -1.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7268    3.2015   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    3.1352   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    2.0290   -2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.3032   -3.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.0401   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.2414    0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1543   -3.0844    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.3338    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -4.0676    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -4.4017    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -3.2112    2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -4.3538    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -2.5986    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.5021    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.5645    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -0.1252    3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9604   -0.3646   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.3932    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    1.9328    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    1.9958   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.5423   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    3.5552    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    4.1074   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8928    2.9617   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    1.4506   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.1497   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    0.5086    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.2426   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.6628   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
  8 19  1  0
  4  5  1  0
 19 45  1  6
  4  3  1  0
  8  9  1  1
  4  6  1  0
  6  7  1  0
  3  2  1  0
 12 13  1  0
  2 19  1  0
  2  1  2  3
  8  6  1  0
 13 14  1  0
  8 10  1  0
 13 16  1  0
 19 18  1  0
 16 17  1  0
 18 12  1  0
 13 15  1  6
  4 24  1  1
  3 22  1  0
  3 23  1  0
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 18 43  1  0
 18 44  1  0
 12 35  1  6
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 10 31  1  0
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  5 25  1  0
  9 28  1  0
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  1 21  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 15 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O₄

Average Mass

270.3690 Da

Monoisotopic Mass

270.18311 Da

IUPAC Name

(1R,2R,4aR,6S,8aS)-6-[(2R)-1,2-dihydroxypropan-2-yl]-8a-methyl-4-methylidene-decahydronaphthalene-1,2-diol

Traditional Name

(1R,2R,4aR,6S,8aS)-6-[(2R)-1,2-dihydroxypropan-2-yl]-8a-methyl-4-methylidene-octahydronaphthalene-1,2-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H26O4/c1-9-6-12(17)13(18)14(2)5-4-10(7-11(9)14)15(3,19)8-16/h10-13,16-19H,1,4-8H2,2-3H3/t10-,11+,12+,13-,14-,15-/m0/s1

InChI Key

QLYUSONKBWKHRY-RHTUOURWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Solanum lyratum	JEOL database	Ren, Y., et al, Chem. Pharm. Bull. 57, 408 (2009)

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	0.61	ALOGPS
logP	0.18	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.78 m³·mol⁻¹	ChemAxon
Polarizability	30.03 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

Ren, Y., et al. (2009). Ren, Y., et al, Chem. Pharm. Bull. 57, 408 (2009). Chem. Pharm. Bull..

Showing NP-Card for lyratol C (NP0038099)

MOL for NP0038099 (lyratol C)

3D MOL for NP0038099 (lyratol C)

3D SDF for NP0038099 (lyratol C)

3D-SDF for NP0038099 (lyratol C)

PDB for NP0038099 (lyratol C)

3D PDB for NP0038099 (lyratol C)

SMILES for NP0038099 (lyratol C)

INCHI for NP0038099 (lyratol C)

Structure for NP0038099 (lyratol C)

3D Structure for NP0038099 (lyratol C)