NP-MRD: Showing NP-Card for microgrewiapine A (NP0043225)

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Record Information

Version

1.0

Created at

2021-06-21 00:41:23 UTC

Updated at

2021-06-30 00:18:47 UTC

NP-MRD ID

NP0043225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

microgrewiapine A

Provided By

JEOL Database JEOL Logo

Description

Microgrewiapine A belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. microgrewiapine A is found in Microcos paniculata. It was first documented in 2013 (PMID: 23327794). Based on a literature review a small amount of articles have been published on Microgrewiapine A (PMID: 30406652) (PMID: 29044865).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102413D          

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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  1  0  0  0
 16 42  1  1  0  0  0
 14 40  1  6  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 15 41  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+/m0/s1

> <INCHI_KEY>
ZBJGGLXQNXXXRO-VCZRHBNQSA-N

> <FORMULA>
C17H29NO

> <MOLECULAR_WEIGHT>
263.425

> <EXACT_MASS>
263.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.32803674502679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-ol

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
3.9479962446666668

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.60164205682667

> <JCHEM_PKA_STRONGEST_BASIC>
9.024649607554593

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
86.857

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.9536    0.0362    5.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360   -0.2817    3.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -0.9970    3.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.3147    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -2.0293    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -1.5342    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -2.2395    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.7431    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -2.4476   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.9487   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -2.6614   -1.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0019   -1.8675   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.4818   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -2.5839   -1.9587 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9713   -3.2489   -2.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974   -3.3337   -2.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9782   -3.3279   -4.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -2.7582   -2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -3.5459   -3.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114    0.5472    5.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657   -0.8784    5.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    0.6884    5.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617    0.6502    3.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611   -0.9082    3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821   -1.9243    4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829   -0.3674    3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -1.9550    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.3879    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -3.0047    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -0.5598    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -3.2128    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -0.7695   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -3.4232    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.9734   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.6747   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.8411    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.8235   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -3.4745   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -1.8815    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373   -1.5756   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801   -4.1386   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -4.3832   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -3.6498   -4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -2.3252   -4.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -4.0177   -4.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -4.5917   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -3.5187   -4.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.1340   -3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 18  1  0
  5  6  2  0
  3  4  1  0
  6  7  1  0
  2  3  1  0
  7  8  2  0
  4  5  1  0
 11 12  1  0
 18 16  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
  8  9  1  0
 16 17  1  0
 14 15  1  0
  9 10  2  0
 18 19  1  0
  2  1  1  0
 11 10  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  1
 16 42  1  1
 14 40  1  6
 13 38  1  0
 13 39  1  0
 12 36  1  0
 12 37  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 15 41  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.954   0.036   5.208  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.736  -0.282   3.737  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.404  -0.997   3.509  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.191  -1.315   2.028  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.888  -2.029   1.806  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.884  -1.534   1.067  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.639  -2.240   0.861  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.635  -1.743   0.122  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.610  -2.448  -0.085  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.614  -1.949  -0.824  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.927  -2.661  -1.061  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.002  -1.867  -0.297  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.376  -2.482  -0.478  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.711  -2.584  -1.959  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.971  -3.249  -2.082  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.597  -3.334  -2.743  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.978  -3.328  -4.237  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.242  -2.758  -2.508  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.212  -3.546  -3.206  0.00  0.00           C+0
HETATM   20  H   UNK     0      -7.911   0.547   5.347  0.00  0.00           H+0
HETATM   21  H   UNK     0      -6.966  -0.878   5.809  0.00  0.00           H+0
HETATM   22  H   UNK     0      -6.162   0.688   5.590  0.00  0.00           H+0
HETATM   23  H   UNK     0      -6.762   0.650   3.160  0.00  0.00           H+0
HETATM   24  H   UNK     0      -7.561  -0.908   3.379  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.382  -1.924   4.096  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.583  -0.367   3.875  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.003  -1.955   1.664  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.230  -0.388   1.443  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.789  -3.005   2.279  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.991  -0.560   0.594  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.537  -3.213   1.336  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.739  -0.770  -0.353  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.717  -3.423   0.384  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.513  -0.973  -1.297  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.883  -3.675  -0.637  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.763  -1.841   0.774  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.026  -0.824  -0.640  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.411  -3.474  -0.011  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.135  -1.882   0.038  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.837  -1.576  -2.372  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.880  -4.139  -1.700  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.607  -4.383  -2.414  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.014  -3.650  -4.385  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.876  -2.325  -4.666  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.360  -4.018  -4.819  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.205  -4.592  -2.879  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.354  -3.519  -4.291  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.209  -3.134  -3.054  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    3    1   23   24                                             
CONECT    3    4    2   25   26                                             
CONECT    4    3    5   27   28                                             
CONECT    5    6    4   29                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   34                                                  
CONECT   11   18   12   10   35                                             
CONECT   12   11   13   36   37                                             
CONECT   13   14   12   38   39                                             
CONECT   14   16   13   15   40                                             
CONECT   15   14   41                                                       
CONECT   16   18   14   17   42                                             
CONECT   17   16   43   44   45                                             
CONECT   18   11   16   19                                                  
CONECT   19   18   46   47   48                                             
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

RDKit          3D

48 48  0  0  0  0  0  0  0  0999 V2000
   -6.9536    0.0362    5.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360   -0.2817    3.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041   -0.9970    3.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.3147    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -2.0293    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837   -1.5342    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -2.2395    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.7431    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -2.4476   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.9487   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -2.6614   -1.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0019   -1.8675   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -2.4818   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -2.5839   -1.9587 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9713   -3.2489   -2.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974   -3.3337   -2.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9782   -3.3279   -4.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -2.7582   -2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -3.5459   -3.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114    0.5472    5.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657   -0.8784    5.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    0.6884    5.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617    0.6502    3.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611   -0.9082    3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821   -1.9243    4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829   -0.3674    3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -1.9550    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302   -0.3879    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -3.0047    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -0.5598    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -3.2128    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -0.7695   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -3.4232    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.9734   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.6747   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.8411    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.8235   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -3.4745   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -1.8815    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373   -1.5756   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801   -4.1386   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -4.3832   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -3.6498   -4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -2.3252   -4.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -4.0177   -4.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -4.5917   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -3.5187   -4.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.1340   -3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 18  1  0
  5  6  2  0
  3  4  1  0
  6  7  1  0
  2  3  1  0
  7  8  2  0
  4  5  1  0
 11 12  1  0
 18 16  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
  8  9  1  0
 16 17  1  0
 14 15  1  0
  9 10  2  0
 18 19  1  0
  2  1  1  0
 11 10  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  1
 16 42  1  1
 14 40  1  6
 13 38  1  0
 13 39  1  0
 12 36  1  0
 12 37  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 15 41  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₉NO

Average Mass

263.4250 Da

Monoisotopic Mass

263.22491 Da

IUPAC Name

(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-ol

Traditional Name

(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+/m0/s1

InChI Key

ZBJGGLXQNXXXRO-VCZRHBNQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Microcos paniculata	JEOL database	Still, P. C., et al, J. Nat. Prod. 76, 237 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Azacycle
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	4.65	ALOGPS
logP	3.95	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	9.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.86 m³·mol⁻¹	ChemAxon
Polarizability	34.33 Å³	ChemAxon
Number of Rings	1	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

28637714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71576920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Macha L, Ha HJ: Total Synthesis and Absolute Stereochemical Assignment of Microgrewiapine A and Its Stereoisomers. J Org Chem. 2019 Jan 4;84(1):94-103. doi: 10.1021/acs.joc.8b02342. Epub 2018 Nov 16. [PubMed:30406652 ]
Meena SN, Majik MS, Ghadi SC, Tilve SG: Quick Identification of Piperidine Alkaloid from Roots of Grewia nervosa and Their Glucosidase Inhibitory Activity. Chem Biodivers. 2017 Dec;14(12). doi: 10.1002/cbdv.201700400. [PubMed:29044865 ]
Still PC, Yi B, Gonzalez-Cestari TF, Pan L, Pavlovicz RE, Chai HB, Ninh TN, Li C, Soejarto DD, McKay DB, Kinghorn AD: Alkaloids from Microcos paniculata with cytotoxic and nicotinic receptor antagonistic activities. J Nat Prod. 2013 Feb 22;76(2):243-9. doi: 10.1021/np3007414. Epub 2013 Jan 17. [PubMed:23327794 ]
Still, P. C., et al. (2013). Still, P. C., et al, J. Nat. Prod. 76, 237 (2013). J. Nat. Prod..

Showing NP-Card for microgrewiapine A (NP0043225)

MOL for NP0043225 (microgrewiapine A)

3D MOL for NP0043225 (microgrewiapine A)

3D SDF for NP0043225 (microgrewiapine A)

3D-SDF for NP0043225 (microgrewiapine A)

PDB for NP0043225 (microgrewiapine A)

3D PDB for NP0043225 (microgrewiapine A)

SMILES for NP0043225 (microgrewiapine A)

INCHI for NP0043225 (microgrewiapine A)

Structure for NP0043225 (microgrewiapine A)

3D Structure for NP0043225 (microgrewiapine A)