NP-MRD: Showing NP-Card for montamine (NP0030068)

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Record Information

Version

2.0

Created at

2021-06-19 21:31:36 UTC

Updated at

2021-06-29 23:57:49 UTC

NP-MRD ID

NP0030068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

montamine

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2047554 belongs to the class of organic compounds known as n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated. montamine is found in Centaurea montana (Asteraceae). montamine was first documented in 2006 (Shoeb, M., et al.). Based on a literature review very few articles have been published on CHEMBL2047554.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123313D          

 90 95  0  0  0  0            999 V2000
    3.7287    0.4420   -6.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    1.0805   -6.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0476    1.4589   -4.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    2.0128   -3.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    1.8236   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    1.2574   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0207    0.4324    1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    3.7287    0.4420   -6.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123313D          

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M  END
> <DATABASE_ID>
NP0030068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2N([H])C([H])=C(C2=C1[H])C([H])([H])C([H])([H])N(N(C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])C([H])([H])C1=C([H])N([H])C2=C1C([H])=C(O[H])C([H])=C2[H])C(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O8/c1-51-37-19-25(3-11-35(37)47)5-13-39(49)43(17-15-27-23-41-33-9-7-29(45)21-31(27)33)44(18-16-28-24-42-34-10-8-30(46)22-32(28)34)40(50)14-6-26-4-12-36(48)38(20-26)52-2/h3-14,19-24,41-42,45-48H,15-18H2,1-2H3/b13-5+,14-6+

> <INCHI_KEY>
WJQPKODYGUUUHP-ACFHMISVSA-N

> <FORMULA>
C40H38N4O8

> <MOLECULAR_WEIGHT>
702.764

> <EXACT_MASS>
702.2689642

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.56476217986297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
6.240667195999997

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.533863772153078

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.088526881692184

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4580405174229982

> <JCHEM_POLAR_SURFACE_AREA>
171.57999999999998

> <JCHEM_REFRACTIVITY>
199.7158

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    3.7287    0.4420   -6.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.729   0.442  -6.426  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.505   1.081  -6.775  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.765   1.592  -5.740  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.048   1.459  -4.381  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.185   2.013  -3.422  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.488   1.824  -2.002  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.604   1.257  -1.167  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.943   1.046   0.263  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.020   1.442   0.708  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.021   0.432   1.055  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.193   0.192   2.489  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.414  -0.677   2.836  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.382  -2.044   2.230  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.082  -2.447   1.109  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.768  -3.752   0.847  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.872  -4.219   1.781  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.263  -5.475   1.891  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.623  -5.672   2.952  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.882  -4.651   3.857  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.758  -4.916   4.870  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.275  -3.398   3.740  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.622  -3.174   2.673  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.373   0.228   0.625  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.735  -1.184   0.442  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.573  -1.524  -0.803  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.854  -1.361  -2.108  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.162  -0.455  -3.105  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.264  -0.613  -4.128  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.377  -1.620  -3.828  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.706  -2.119  -4.564  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.449  -3.163  -4.002  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.100  -3.687  -2.762  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.824  -4.698  -2.191  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.009  -3.195  -2.047  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.737  -2.124  -2.578  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.332   1.235   0.690  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.537   1.036   0.555  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.822   2.619   0.891  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.511   3.659   0.396  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.033   5.044   0.488  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.953   6.064   0.764  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.535   7.393   0.827  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.199   7.696   0.600  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.814   9.008   0.666  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.261   6.701   0.305  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.018   7.151   0.095  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.002   6.162  -0.191  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.687   5.374   0.244  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.051   2.728  -3.833  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.236   2.866  -5.190  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.616   2.293  -6.125  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.302   2.426  -7.449  0.00  0.00           O+0
HETATM   53  H   UNK     0       4.221   0.135  -7.354  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.401   1.131  -5.904  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.546  -0.460  -5.832  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.916   0.906  -4.036  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.478   2.121  -1.666  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.363   0.934  -1.518  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.326   1.174   2.959  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.710  -0.255   2.921  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.469  -0.776   3.928  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.341  -0.172   2.540  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.759  -1.906   0.462  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.090  -4.279   0.043  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.468  -6.269   1.181  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.115  -6.634   3.072  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.819  -4.132   5.440  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.484  -2.603   4.446  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.311  -1.472   1.330  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.822  -1.783   0.432  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.502  -0.944  -0.823  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.884  -2.575  -0.724  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.937   0.298  -3.166  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.240  -0.059  -4.973  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.964  -1.708  -5.534  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.299  -3.553  -4.554  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.435  -5.042  -2.865  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.263  -3.630  -1.092  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.892   2.759   1.421  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.463   3.508  -0.110  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.001   5.831   0.941  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.243   8.185   1.049  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.144   8.998   0.473  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.108   5.458   0.641  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.961   6.674  -0.318  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.777   5.640  -1.127  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.011   4.580  -0.004  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.618   3.177  -3.102  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.115   3.415  -5.516  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.038   1.999  -7.931  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1                                                       
CONECT    3    2   51    4                                                  
CONECT    4    3    5   56                                                  
CONECT    5    6   49    4                                                  
CONECT    6    7    5   57                                                  
CONECT    7    6    8   58                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10   23   11    8                                                  
CONECT   11   10   12   59   60                                             
CONECT   12   13   11   61   62                                             
CONECT   13   12   14   22                                                  
CONECT   14   13   15   63                                                  
CONECT   15   14   16   64                                                  
CONECT   16   17   15   22                                                  
CONECT   17   16   18   65                                                  
CONECT   18   17   19   66                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   67                                                       
CONECT   21   19   22   68                                                  
CONECT   22   21   13   16                                                  
CONECT   23   10   24   36                                                  
CONECT   24   25   23   69   70                                             
CONECT   25   26   24   71   72                                             
CONECT   26   25   27   35                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   35   30                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   77                                                       
CONECT   34   32   35   78                                                  
CONECT   35   26   29   34                                                  
CONECT   36   23   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39   79                                                  
CONECT   39   38   40   80                                                  
CONECT   40   39   41   48                                                  
CONECT   41   40   42   81                                                  
CONECT   42   41   43   82                                                  
CONECT   43   42   45   44                                                  
CONECT   44   43   83                                                       
CONECT   45   43   48   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   84   85   86                                             
CONECT   48   45   40   87                                                  
CONECT   49    5   50   88                                                  
CONECT   50   49   51   89                                                  
CONECT   51   50    3   52                                                  
CONECT   52   51   90                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   44                                                            
CONECT   84   47                                                            
CONECT   85   47                                                            
CONECT   86   47                                                            
CONECT   87   48                                                            
CONECT   88   49                                                            
CONECT   89   50                                                            
CONECT   90   52                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

RDKit          3D

90 95  0  0  0  0  0  0  0  0999 V2000
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 47 86  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈N₄O₈

Average Mass

702.7640 Da

Monoisotopic Mass

702.26896 Da

IUPAC Name

(2E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide

Traditional Name

(2E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2N([H])C([H])=C(C2=C1[H])C([H])([H])C([H])([H])N(N(C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])C([H])([H])C1=C([H])N([H])C2=C1C([H])=C(O[H])C([H])=C2[H])C(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C40H38N4O8/c1-51-37-19-25(3-11-35(37)47)5-13-39(49)43(17-15-27-23-41-33-9-7-29(45)21-31(27)33)44(18-16-28-24-42-34-10-8-30(46)22-32(28)34)40(50)14-6-26-4-12-36(48)38(20-26)52-2/h3-14,19-24,41-42,45-48H,15-18H2,1-2H3/b13-5+,14-6+

InChI Key

WJQPKODYGUUUHP-ACFHMISVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centaurea montana	JEOL database	Shoeb, M., et al, Tetrahedron 62, 11172 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

N-acylserotonins

Alternative Parents

Substituents

N-acylserotonin
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Hydroxyindole
3-alkylindole
Indole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Diacylhydrazine
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Carboxylic acid hydrazide
Carboxylic acid derivative
Azacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.41	ALOGPS
logP	6.24	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	171.58 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	199.72 m³·mol⁻¹	ChemAxon
Polarizability	72.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10163863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11991396

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shoeb, M., et al. (2006). Shoeb, M., et al, Tetrahedron 62, 11172 (2006). Tetrahedron.

Showing NP-Card for montamine (NP0030068)

MOL for NP0030068 (montamine)

3D MOL for NP0030068 (montamine)

3D SDF for NP0030068 (montamine)

3D-SDF for NP0030068 (montamine)

PDB for NP0030068 (montamine)

3D PDB for NP0030068 (montamine)

SMILES for NP0030068 (montamine)

INCHI for NP0030068 (montamine)

Structure for NP0030068 (montamine)

3D Structure for NP0030068 (montamine)