NP-MRD: Showing NP-Card for 6-hydroxymetatacarboline G (NP0011433)

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Record Information

Version

2.0

Created at

2021-01-05 21:07:37 UTC

Updated at

2021-07-15 17:08:55 UTC

NP-MRD ID

NP0011433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxymetatacarboline G

Provided By

NPAtlas

Description

6-Hydroxymetatacarboline G belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. 6-hydroxymetatacarboline G is found in Mycena metata. Based on a literature review very few articles have been published on 6-hydroxymetatacarboline G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116563D          

 67 70  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116563D          

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    2.2229    6.1096   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    6.1792    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5803    3.8711   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    0.4918   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.4379   -2.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1938   -1.2727   -1.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0957   -0.6350   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4403   -2.4242   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C2=C(N([H])C3=C([H])C([H])=C(O[H])C([H])=C23)C(=N1)C([H])([H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O7/c1-3-13(2)22(26(36)37)29-24(33)19-12-16-15-11-14(31)6-7-17(15)28-23(16)18(27-19)8-9-21(32)30-10-4-5-20(30)25(34)35/h6-7,11-13,20,22,28,31H,3-5,8-10H2,1-2H3,(H,29,33)(H,34,35)(H,36,37)/t13-,20-,22-/m0/s1

> <INCHI_KEY>
PWJGZHKIRKGMNL-JYYJXNPCSA-N

> <FORMULA>
C26H30N4O7

> <MOLECULAR_WEIGHT>
510.547

> <EXACT_MASS>
510.211449322

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.78083664707763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[3-(3-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.101005559666666

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.10108526114055

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4978292903311905

> <JCHEM_PKA_STRONGEST_BASIC>
0.8736966805624057

> <JCHEM_POLAR_SURFACE_AREA>
172.92

> <JCHEM_REFRACTIVITY>
131.54569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[3-(3-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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 15 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  1
 33 66  1  0
 37 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.577  -1.779   0.607  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.637  -2.805   0.049  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.306  -2.268  -0.384  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.509  -3.446  -0.916  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.548  -1.544   0.708  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.273  -1.052   0.226  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.896   0.294   0.333  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.676   1.151   0.873  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.617   0.812  -0.150  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.220   2.113   0.055  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.038   2.646  -0.394  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.820   1.796  -1.109  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.896   2.555  -1.466  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.779   3.813  -1.028  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.611   4.931  -1.140  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.223   6.110  -0.573  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.024   6.179   0.097  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.568   7.344   0.696  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.205   5.066   0.203  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.580   3.871  -0.362  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.435   0.492  -1.319  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.438  -2.010  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.194  -1.273  -1.162  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.096  -0.635  -0.211  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.815   0.469   0.311  0.00  0.00           O+0
HETATM   26  N   UNK     0       4.324  -1.306   0.127  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.776  -2.562  -0.412  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.679  -3.077   0.704  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.410  -1.816   1.108  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.273  -0.793   1.083  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.732   0.571   0.828  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.559   1.062   1.667  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.311   1.332  -0.263  0.00  0.00           O+0
HETATM   34  N   UNK     0      -0.764   0.036  -0.839  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.380  -2.391   1.915  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.246  -2.602   2.381  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.467  -2.976   2.567  0.00  0.00           O+0
HETATM   38  H   UNK     0      -8.367  -2.344   1.166  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.127  -1.229  -0.204  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.113  -1.029   1.252  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.572  -3.722   0.671  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.128  -3.172  -0.905  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.473  -1.579  -1.236  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.258  -3.327  -1.991  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.584  -3.602  -0.297  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.062  -4.406  -0.836  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.131  -0.662   1.041  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.605  -1.728  -0.222  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.889   2.751   0.605  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.723   2.195  -2.021  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.535   4.872  -1.659  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.837   7.010  -0.633  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.787   7.574   1.659  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.749   5.144   0.744  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.910   0.089  -2.829  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.639  -1.151  -2.570  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.780  -2.003  -1.834  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.514  -2.002  -0.622  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.946  -3.267  -0.620  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.440  -2.424  -1.292  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.349  -3.880   0.331  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.064  -3.399   1.579  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.851  -1.878   2.123  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.151  -1.599   0.320  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.837  -0.832   2.127  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.917   2.259  -0.111  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.712  -2.537   3.464  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4    5   43                                             
CONECT    4    3   44   45   46                                             
CONECT    5    3    6   35   47                                             
CONECT    6    5    7   48                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   34                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   53                                                       
CONECT   19   17   20   54                                                  
CONECT   20   19   11   14                                                  
CONECT   21   12   22   34                                                  
CONECT   22   21   23   55   56                                             
CONECT   23   22   24   57   58                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   59   60                                             
CONECT   28   27   29   61   62                                             
CONECT   29   28   30   63   64                                             
CONECT   30   29   31   26   65                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   66                                                       
CONECT   34   21    9                                                       
CONECT   35    5   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   67                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   33                                                            
CONECT   67   37                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
   -7.5769   -1.7789    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6371   -2.8050    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0383    2.6455   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.7959   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    2.5551   -1.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6105    4.9314   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    6.1096   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    6.1792    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9166    2.2590   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116   -2.5369    3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 21 34  2  0
  5 35  1  0
 35 36  2  0
 35 37  1  0
 34  9  1  0
 20 11  1  0
 30 26  1  0
 20 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
 10 49  1  0
 13 50  1  0
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 22 55  1  0
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 29 63  1  0
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 30 65  1  1
 33 66  1  0
 37 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-1-[3-(3-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₂₆H₃₀N₄O₇

Average Mass

510.5470 Da

Monoisotopic Mass

510.21145 Da

IUPAC Name

(2S)-1-[3-(3-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[3-(3-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)C1=NC(CCC(=O)N2CCC[C@H]2C(O)=O)=C2NC3=C(C=C(O)C=C3)C2=C1)C(O)=O

InChI Identifier

InChI=1S/C26H30N4O7/c1-3-13(2)22(26(36)37)29-24(33)19-12-16-15-11-14(31)6-7-17(15)28-23(16)18(27-19)8-9-21(32)30-10-4-5-20(30)25(34)35/h6-7,11-13,20,22,28,31H,3-5,8-10H2,1-2H3,(H,29,33)(H,34,35)(H,36,37)/t13-,20-,22-/m0/s1

InChI Key

PWJGZHKIRKGMNL-JYYJXNPCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mycena metata	NPAtlas	23330951

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Isoleucine or derivatives
Beta-carboline
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Pyridoindole
N-acyl-l-alpha-amino acid
Alpha-amino acid or derivatives
Hydroxyindole
Indole
Indole or derivatives
Pyridine carboxylic acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
2-heteroaryl carboxamide
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyridine
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organic oxide
Organic oxygen 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	2.13	ALOGPS
logP	2.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	0.87	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	131.55 m³·mol⁻¹	ChemAxon
Polarizability	53.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004184

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578799

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6-hydroxymetatacarboline G (NP0011433)

MOL for NP0011433 (6-hydroxymetatacarboline G)

3D MOL for NP0011433 (6-hydroxymetatacarboline G)

3D SDF for NP0011433 (6-hydroxymetatacarboline G)

3D-SDF for NP0011433 (6-hydroxymetatacarboline G)

PDB for NP0011433 (6-hydroxymetatacarboline G)

3D PDB for NP0011433 (6-hydroxymetatacarboline G)

SMILES for NP0011433 (6-hydroxymetatacarboline G)

INCHI for NP0011433 (6-hydroxymetatacarboline G)

Structure for NP0011433 (6-hydroxymetatacarboline G)

3D Structure for NP0011433 (6-hydroxymetatacarboline G)