NP-MRD: Showing NP-Card for 6-methoxydictyolomide A (NP0030722)

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Record Information

Version

2.0

Created at

2021-06-19 22:00:00 UTC

Updated at

2021-06-29 23:58:52 UTC

NP-MRD ID

NP0030722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methoxydictyolomide A

Provided By

JEOL Database JEOL Logo

Description

6-methoxydictyolomide A is found in Dictyoloma vandellianum. 6-methoxydictyolomide A was first documented in 2003 (Sartor, C. F. P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100003D          

 48 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100003D          

 48 50  0  0  0  0            999 V2000
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 15 41  1  0  0  0  0
 11 40  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 35  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 30  1  0  0  0  0
  3 29  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])N2C3=C(C([H])=C(OC([H])([H])[H])C([H])=C3[H])C(=O)C([H])=C2C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2/c1-3-4-5-6-7-15-8-9-16-12-20(22)18-13-17(23-2)10-11-19(18)21(16)14-15/h4-5,10-13,15H,3,6-9,14H2,1-2H3/b5-4-/t15-/m0/s1

> <INCHI_KEY>
BRAQVHKZUKAFMR-XVWMLYKFSA-N

> <FORMULA>
C20H25NO2

> <MOLECULAR_WEIGHT>
311.425

> <EXACT_MASS>
311.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.347650386689416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(3Z)-hex-3-en-1-yl]-8-methoxy-1H,2H,3H,4H,6H-pyrido[1,2-a]quinolin-6-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.549716466333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.837367319561427

> <JCHEM_PKA_STRONGEST_BASIC>
-0.35062147601229643

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
97.5224

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3Z)-hex-3-en-1-yl]-8-methoxy-1H,2H,3H,4H-pyrido[1,2-a]quinolin-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.4722   -2.5590   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -2.5063    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.8746    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -2.1276    3.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.7227    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    0.1985    3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.8005    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    1.8254    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    2.5348    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    1.5757   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.0330   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    1.1481   -2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    1.5653   -3.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.2402   -2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -1.1090   -3.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -2.4270   -3.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -3.3774   -4.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -2.9739   -5.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -2.8620   -2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -1.9924   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.6516   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.2731   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -0.2615    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.8176   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -2.3466   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -3.5475   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -1.5152    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -3.2195    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -3.8888    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.5933    3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.2576    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -0.7905    4.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    1.0304    4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -0.3231    3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    1.3275    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.3337    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.5690    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    3.1402    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    3.2289    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.0418   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.7236   -4.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.1820   -6.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -3.8391   -6.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -2.6651   -5.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -3.8934   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -2.4095   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -1.0010    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.7569    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 21  2  0
 20 19  2  0
 21 20  1  0
 10  9  1  0
 22 23  1  0
 23  7  1  0
  8  9  1  0
  8  7  1  0
 19 16  1  0
 14 12  1  0
 21 22  1  0
 10 11  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
 11 12  1  0
  4  3  2  0
 16 15  2  0
  3  2  1  0
 12 13  2  0
  2  1  1  0
 10 22  1  0
 16 17  1  0
 15 14  1  0
 17 18  1  0
 20 46  1  0
 19 45  1  0
 15 41  1  0
 11 40  1  0
 23 47  1  0
 23 48  1  0
  9 38  1  0
  9 39  1  0
  8 36  1  0
  8 37  1  0
  7 35  1  0
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  0
  3 29  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 18 42  1  0
 18 43  1  0
 18 44  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      -3.472  -2.559  -0.055  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.643  -2.506   1.456  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.373  -2.875   2.171  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.663  -2.128   3.032  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.947  -0.723   3.486  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.717   0.199   3.453  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.380   0.801   2.071  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.747   1.825   2.217  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.959   2.535   0.888  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.190   1.576  -0.256  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.873   2.033  -1.317  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.120   1.148  -2.466  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.723   1.565  -3.449  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.624  -0.240  -2.377  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.879  -1.109  -3.453  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.444  -2.427  -3.398  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.620  -3.377  -4.364  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.305  -2.974  -5.544  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.763  -2.862  -2.263  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.512  -1.992  -1.193  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.930  -0.652  -1.221  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.689   0.273  -0.164  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.011  -0.262   1.035  0.00  0.00           C+0
HETATM   24  H   UNK     0      -2.744  -1.818  -0.399  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.426  -2.347  -0.549  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.135  -3.547  -0.385  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.006  -1.515   1.740  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.421  -3.220   1.752  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.020  -3.889   1.980  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.788  -2.593   3.487  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.761  -0.258   2.923  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.286  -0.791   4.527  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.921   1.030   4.141  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.159  -0.323   3.860  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.273   1.327   1.706  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.674   1.334   2.539  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.494   2.569   2.982  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.072   3.140   0.659  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.802   3.229   0.993  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.258   3.042  -1.394  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.419  -0.724  -4.312  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.759  -2.182  -6.067  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.358  -3.839  -6.212  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.331  -2.665  -5.317  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.422  -3.893  -2.206  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.020  -2.410  -0.343  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.671  -1.001   1.506  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.915  -0.757   0.728  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   27   28                                             
CONECT    3    4    2   29                                                  
CONECT    4    5    3   30                                                  
CONECT    5    6    4   31   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7   23    8    6   35                                             
CONECT    8    9    7   36   37                                             
CONECT    9   10    8   38   39                                             
CONECT   10    9   11   22                                                  
CONECT   11   10   12   40                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   21   12   15                                                  
CONECT   15   16   14   41                                                  
CONECT   16   19   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   42   43   44                                             
CONECT   19   20   16   45                                                  
CONECT   20   19   21   46                                                  
CONECT   21   14   20   22                                                  
CONECT   22   23   21   10                                                  
CONECT   23   22    7   47   48                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
   -3.4722   -2.5590   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -2.5063    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.8746    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -2.1276    3.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.7227    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    0.1985    3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.8005    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    1.8254    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    2.5348    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    1.5757   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.0330   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    1.1481   -2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    1.5653   -3.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.2402   -2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -1.1090   -3.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -2.4270   -3.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -3.3774   -4.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -2.9739   -5.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -2.8620   -2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -1.9924   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.6516   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.2731   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -0.2615    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.8176   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -2.3466   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -3.5475   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -1.5152    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -3.2195    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -3.8888    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.5933    3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.2576    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -0.7905    4.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    1.0304    4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -0.3231    3.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    1.3275    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    1.3337    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.5690    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    3.1402    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    3.2289    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.0418   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.7236   -4.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.1820   -6.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -3.8391   -6.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -2.6651   -5.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -3.8934   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -2.4095   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -1.0010    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.7569    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 21  2  0
 20 19  2  0
 21 20  1  0
 10  9  1  0
 22 23  1  0
 23  7  1  0
  8  9  1  0
  8  7  1  0
 19 16  1  0
 14 12  1  0
 21 22  1  0
 10 11  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
 11 12  1  0
  4  3  2  0
 16 15  2  0
  3  2  1  0
 12 13  2  0
  2  1  1  0
 10 22  1  0
 16 17  1  0
 15 14  1  0
 17 18  1  0
 20 46  1  0
 19 45  1  0
 15 41  1  0
 11 40  1  0
 23 47  1  0
 23 48  1  0
  9 38  1  0
  9 39  1  0
  8 36  1  0
  8 37  1  0
  7 35  1  0
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  0
  3 29  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅NO₂

Average Mass

311.4250 Da

Monoisotopic Mass

311.18853 Da

IUPAC Name

(2S)-2-[(3Z)-hex-3-en-1-yl]-8-methoxy-1H,2H,3H,4H,6H-pyrido[1,2-a]quinolin-6-one

Traditional Name

(2S)-2-[(3Z)-hex-3-en-1-yl]-8-methoxy-1H,2H,3H,4H-pyrido[1,2-a]quinolin-6-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])N2C3=C(C([H])=C(OC([H])([H])[H])C([H])=C3[H])C(=O)C([H])=C2C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H25NO2/c1-3-4-5-6-7-15-8-9-16-12-20(22)18-13-17(23-2)10-11-19(18)21(16)14-15/h4-5,10-13,15H,3,6-9,14H2,1-2H3/b5-4-/t15-/m0/s1

InChI Key

BRAQVHKZUKAFMR-XVWMLYKFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Dictyoloma vandellianum	JEOL database	Sartor, C. F. P., et al., Phytochemistry 63, 185 (2003)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.71	ALOGPS
logP	4.55	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.52 m³·mol⁻¹	ChemAxon
Polarizability	36.35 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

Not Available

References

General References

Sartor, C. F. P., et al. (2003). Sartor, C. F. P., et al., Phytochemistry 63, 185 (2003) . Phytochem..

Showing NP-Card for 6-methoxydictyolomide A (NP0030722)

MOL for NP0030722 (6-methoxydictyolomide A)

3D MOL for NP0030722 (6-methoxydictyolomide A)

3D SDF for NP0030722 (6-methoxydictyolomide A)

3D-SDF for NP0030722 (6-methoxydictyolomide A)

PDB for NP0030722 (6-methoxydictyolomide A)

3D PDB for NP0030722 (6-methoxydictyolomide A)

SMILES for NP0030722 (6-methoxydictyolomide A)

INCHI for NP0030722 (6-methoxydictyolomide A)

Structure for NP0030722 (6-methoxydictyolomide A)

3D Structure for NP0030722 (6-methoxydictyolomide A)