NP-MRD: Showing NP-Card for tecomaquinone I reduction product (NP0031123)

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Record Information

Version

1.0

Created at

2021-06-19 22:17:39 UTC

Updated at

2021-06-29 23:59:31 UTC

NP-MRD ID

NP0031123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tecomaquinone I reduction product

Provided By

JEOL Database JEOL Logo

Description

tecomaquinone I reduction product is found in Lippia sidoides. It was first documented in 2005 (Santos, A. K. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100173D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100173D          

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    3.6634   -0.6458   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4190   -4.5420   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -5.2236   -4.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6182   -2.4434   -3.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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 34 32  1  0  0  0  0
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 26 24  1  0  0  0  0
 12 11  2  0  0  0  0
 15 14  1  0  0  0  0
 26 31  2  0  0  0  0
 16 15  2  0  0  0  0
 31 30  1  0  0  0  0
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  9 22  1  0  0  0  0
 29 28  1  0  0  0  0
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 32 33  1  0  0  0  0
  8  7  2  0  0  0  0
  5  4  1  0  0  0  0
 11 16  1  0  0  0  0
  4  2  2  3  0  0  0
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  8  9  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0031123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C([H])=C([H])C([H])=C2[H])C(=O)[C@@]2([H])C3=C(O[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]12[H])C1=C([H])C([H])=C([H])C([H])=C1C1=C3C([H])=C([H])C(O1)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22,24-26,31H,1-4H3/t22-,24-,25+,26-/m1/s1

> <INCHI_KEY>
SKJRYEXMVTUEQX-URBBEOKESA-N

> <FORMULA>
C30H28O4

> <MOLECULAR_WEIGHT>
452.55

> <EXACT_MASS>
452.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.33927219935314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,10S,11R,12R)-10-hydroxy-23,23-dimethyl-12-(2-methylprop-1-en-1-yl)-13,22-dioxahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,20}.0^{21,26}]hexacosa-1(14),4(9),5,7,15,17,19,21(26),24-nonaen-3-one

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.368973910333333

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.30954083725915

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.751399414478117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2860376173823598

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
134.64710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,10S,11R,12R)-10-hydroxy-23,23-dimethyl-12-(2-methylprop-1-en-1-yl)-13,22-dioxahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,20}.0^{21,26}]hexacosa-1(14),4(9),5,7,15,17,19,21(26),24-nonaen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 67  0  0  0  0  0  0  0  0999 V2000
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    5.4814    0.2239   -3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 52  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       5.040   1.211  -3.359  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.650   1.325  -2.787  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.005   2.666  -3.006  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.087   0.277  -2.152  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.714   0.180  -1.530  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.120  -0.985  -2.111  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.019  -1.481  -1.519  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.452  -1.084  -0.238  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.611  -1.688   0.306  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.299  -2.665  -0.441  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.855  -3.074  -1.719  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.527  -4.066  -2.473  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.080  -4.460  -3.734  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.947  -3.870  -4.273  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268  -2.891  -3.547  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.702  -2.474  -2.267  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.413  -3.314   0.045  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.150  -2.710   1.121  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.308  -1.910   0.513  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.709  -3.876   1.945  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.318  -1.829   2.010  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.124  -1.359   1.639  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.336  -0.021   0.520  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.346   1.355   0.464  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.565   1.503   0.392  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.505   2.576   0.545  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.103   3.838   0.498  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.673   4.995   0.557  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.058   4.899   0.663  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.669   3.646   0.711  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.898   2.473   0.645  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.566   1.130   0.715  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.684   0.769   2.093  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.778   0.035  -0.006  0.00  0.00           C+0
HETATM   35  H   UNK     0       5.019   1.384  -4.440  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.481   0.224  -3.189  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.700   1.954  -2.900  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.622   3.455  -2.563  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.911   2.866  -4.079  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.009   2.752  -2.569  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.663  -0.646  -2.072  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.097   1.030  -1.834  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.419  -4.542  -2.070  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.618  -5.224  -4.287  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.588  -4.168  -5.254  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.618  -2.443  -3.994  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.936  -1.091  -0.115  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.957  -1.481   1.284  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.918  -2.544  -0.140  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.307  -4.547   1.316  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.337  -3.531   2.773  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.897  -4.487   2.359  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.726  -1.542   2.974  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.575  -0.704   2.302  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.391  -0.308   1.577  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.186   3.924   0.413  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.194   5.971   0.519  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.662   5.802   0.710  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.753   3.590   0.792  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.585   1.190   0.318  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.932   1.566   2.595  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.247  -0.933   0.234  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    6   34    4   42                                             
CONECT    6    7    5                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   23                                                  
CONECT    9   10   22    8                                                  
CONECT   10    9   17   11                                                  
CONECT   11   12   16   10                                                  
CONECT   12   13   11   43                                                  
CONECT   13   14   12   44                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16   46                                                  
CONECT   16   15   11    7                                                  
CONECT   17   10   18                                                       
CONECT   18   21   17   19   20                                             
CONECT   19   18   47   48   49                                             
CONECT   20   18   50   51   52                                             
CONECT   21   22   18   53                                                  
CONECT   22    9   21   54                                                  
CONECT   23   34   24    8   55                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   31   27                                                  
CONECT   27   28   26   56                                                  
CONECT   28   29   27   57                                                  
CONECT   29   30   28   58                                                  
CONECT   30   31   29   59                                                  
CONECT   31   32   26   30                                                  
CONECT   32   34   31   33   60                                             
CONECT   33   32   61                                                       
CONECT   34    5   23   32   62                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

RDKit          3D

62 67  0  0  0  0  0  0  0  0999 V2000
    5.0398    1.2114   -3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    1.3250   -2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0865    0.2770   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4517   -1.0836   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2994   -2.6649   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -3.0742   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3362   -0.0212    0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3463    1.3553    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    1.5029    0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    2.5760    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    3.8377    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    4.9952    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    4.8986    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    3.6455    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.4727    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.1298    0.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6844    0.7694    2.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    0.0348   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0194    1.3842   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    0.2239   -3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    1.9540   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    3.4553   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    2.8657   -4.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    2.7516   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -0.6458   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    1.0305   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -4.5420   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -5.2236   -4.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -4.1675   -5.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -2.4434   -3.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357   -1.0911   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570   -1.4811    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9182   -2.5442   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -4.5465    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -3.5309    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -4.4870    2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261   -1.5422    2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -0.7042    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -0.3076    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    3.9239    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    5.9710    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    5.8020    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    3.5897    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.1895    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.5658    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.9328    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5 34  1  0
 23 34  1  0
 10  9  2  0
 14 13  2  0
 13 12  1  0
 23 24  1  0
 34 32  1  0
 32 31  1  0
 26 24  1  0
 12 11  2  0
 15 14  1  0
 26 31  2  0
 16 15  2  0
 31 30  1  0
 10 17  1  0
 30 29  2  0
  9 22  1  0
 29 28  1  0
 22 21  2  0
 28 27  2  0
 27 26  1  0
 21 18  1  0
 24 25  2  0
 18 17  1  0
 32 33  1  0
  8  7  2  0
  5  4  1  0
 11 16  1  0
  4  2  2  3
 16  7  1  0
  2  1  1  0
  8  9  1  0
  2  3  1  0
 10 11  1  0
 18 19  1  6
  8 23  1  0
 18 20  1  0
 15 46  1  0
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  5 42  1  1
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  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈O₄

Average Mass

452.5500 Da

Monoisotopic Mass

452.19876 Da

IUPAC Name

(2R,10S,11R,12R)-10-hydroxy-23,23-dimethyl-12-(2-methylprop-1-en-1-yl)-13,22-dioxahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,20}.0^{21,26}]hexacosa-1(14),4(9),5,7,15,17,19,21(26),24-nonaen-3-one

Traditional Name

(2R,10S,11R,12R)-10-hydroxy-23,23-dimethyl-12-(2-methylprop-1-en-1-yl)-13,22-dioxahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,20}.0^{21,26}]hexacosa-1(14),4(9),5,7,15,17,19,21(26),24-nonaen-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C(C([H])=C([H])C([H])=C2[H])C(=O)[C@@]2([H])C3=C(O[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]12[H])C1=C([H])C([H])=C([H])C([H])=C1C1=C3C([H])=C([H])C(O1)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H28O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22,24-26,31H,1-4H3/t22-,24-,25+,26-/m1/s1

InChI Key

SKJRYEXMVTUEQX-URBBEOKESA-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
Lippia sidoides	JEOL database	Santos, A. K. L., et al, Magn. Reson. Chem. 43, 582 (2005)

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	5.05	ALOGPS
logP	5.37	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.65 m³·mol⁻¹	ChemAxon
Polarizability	51.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Santos, A. K. L., et al. (2005). Santos, A. K. L., et al, Magn. Reson. Chem. 43, 582 (2005). Mag. Reson. Chem..

Showing NP-Card for tecomaquinone I reduction product (NP0031123)

MOL for NP0031123 ( tecomaquinone I reduction product )

3D MOL for NP0031123 ( tecomaquinone I reduction product )

3D SDF for NP0031123 ( tecomaquinone I reduction product )

3D-SDF for NP0031123 ( tecomaquinone I reduction product )

PDB for NP0031123 ( tecomaquinone I reduction product )

3D PDB for NP0031123 ( tecomaquinone I reduction product )

SMILES for NP0031123 ( tecomaquinone I reduction product )

INCHI for NP0031123 ( tecomaquinone I reduction product )

Structure for NP0031123 ( tecomaquinone I reduction product )

3D Structure for NP0031123 ( tecomaquinone I reduction product )