NP-MRD: Showing NP-Card for 8-hydroxymanzamine B (NP0032293)

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Record Information

Version

2.0

Created at

2021-06-19 23:07:55 UTC

Updated at

2021-06-30 00:01:23 UTC

NP-MRD ID

NP0032293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-hydroxymanzamine B

Provided By

JEOL Database JEOL Logo

Description

8-Hydroxymanzamine B 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. 8-hydroxymanzamine B is found in Acanthostrongylophora and Acanthostrongylophora sp.. 8-hydroxymanzamine B was first documented in 2006 (Rao, K. V., et al.). Based on a literature review very few articles have been published on 8-hydroxymanzamine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101073D          

 88 95  0  0  0  0            999 V2000
   -0.9599   -2.9134    5.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.2245    5.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -2.2363    6.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -1.5695    6.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -0.8771    5.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -0.8494    4.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -1.5209    4.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.3272    2.8943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -0.5644    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.1336    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.3464   -0.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0788    0.6350    0.3015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4185    2.0563   -0.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3287    2.1669   -1.7548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9089    1.6150   -2.3456 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7542    1.5456   -3.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    1.1823   -4.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4560   -2.7774   -3.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -3.3013   -2.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9430   -3.5080   -0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5783   -2.2366   -0.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3124   -2.4565    0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -1.7977   -0.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6936   -1.2546    0.1574 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8777   -2.3919    2.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3448   -2.1440    1.6582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9219   -0.8791    2.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3452   -2.1084   -5.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -1.7287   -5.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -3.1322   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.6618   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -4.2804   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5949   -2.3539   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2274   -0.7903    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -0.3674    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    1.8819    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    2.8233    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    1.3458   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -0.0723   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4614   -0.4102   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3503    1.4698    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 42  1  0  0  0  0
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M  END

     RDKit          3D

 88 95  0  0  0  0  0  0  0  0999 V2000
   -0.9599   -2.9134    5.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.2245    5.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -2.2363    6.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -1.5695    6.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -0.8771    5.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101073D          

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M  END
> <DATABASE_ID>
NP0032293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N([H])C3=C(N=C([H])C([H])=C3C2=C([H])C([H])=C1[H])[C@]1([H])[C@]2([H])O[C@@]22C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@]3C([H])([H])C([H])([H])[C@]1([H])[C@@]1(C3([H])[H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N4O2/c41-28-15-13-14-25-26-16-21-37-32(31(26)39-30(25)28)29-27-17-23-40-22-12-8-4-2-6-10-19-36(33(29)42-36)34-35(27,24-40)18-9-5-1-3-7-11-20-38-34/h1-2,5-6,13-16,21,27,29,33-34,38-39,41H,3-4,7-12,17-20,22-24H2/b5-1-,6-2-/t27-,29+,33-,34+,35-,36-/m0/s1

> <INCHI_KEY>
QKBZTZVPMNKKGN-QFQJZDFCSA-N

> <FORMULA>
C36H46N4O2

> <MOLECULAR_WEIGHT>
566.79

> <EXACT_MASS>
566.362076737

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.60350080723718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,8Z,12R,13S,16S,21Z,26S,27R)-25-oxa-3,16-diazapentacyclo[11.11.3.1^{12,16}.0^{1,26}.0^{2,12}]octacosa-8,21-dien-27-yl]-9H-pyrido[3,4-b]indol-8-ol

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
4.859397969061608

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.103072324125602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.470652723427634

> <JCHEM_PKA_STRONGEST_BASIC>
10.537701016363412

> <JCHEM_POLAR_SURFACE_AREA>
76.71000000000001

> <JCHEM_REFRACTIVITY>
169.98179999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,8Z,12R,13S,16S,21Z,26S,27R)-25-oxa-3,16-diazapentacyclo[11.11.3.1^{12,16}.0^{1,26}.0^{2,12}]octacosa-8,21-dien-27-yl]-9H-pyrido[3,4-b]indol-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 95  0  0  0  0  0  0  0  0999 V2000
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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  O   UNK     0      -0.960  -2.913   5.341  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.144  -2.224   5.252  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.980  -2.236   6.367  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.201  -1.569   6.343  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.611  -0.877   5.197  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.774  -0.849   4.060  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.551  -1.521   4.112  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.948  -1.327   2.894  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.725  -0.564   2.054  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.496  -0.134   0.738  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.236  -0.346  -0.086  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.079   0.635   0.302  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.419   2.056  -0.223  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.329   2.167  -1.755  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.909   1.615  -2.346  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.754   1.546  -3.817  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.044   1.182  -4.574  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.915  -0.020  -5.522  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.990  -1.413  -4.869  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.674  -1.968  -4.388  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.456  -2.777  -3.334  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.476  -3.301  -2.356  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.943  -3.508  -0.925  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.578  -2.237  -0.188  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.312  -2.457   0.940  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.875  -1.798  -0.189  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.694  -1.255   0.157  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.977  -1.318   1.607  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.878  -2.392   2.030  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.345  -2.144   1.658  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.922  -0.879   2.313  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.061  -0.261   1.490  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.854   1.204   1.207  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.906   1.739   0.417  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.857   0.986  -0.357  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.452   1.210   0.232  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.325   0.217  -0.268  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.227   0.284  -1.812  0.00  0.00           C+0
HETATM   39  N   UNK     0      -3.492   0.593   0.145  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.622   0.885   0.823  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.880   0.497   2.124  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.889  -0.263   2.759  0.00  0.00           C+0
HETATM   43  H   UNK     0      -0.519  -2.884   4.480  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.673  -2.775   7.260  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.844  -1.589   7.220  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.568  -0.364   5.187  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.069  -1.734   2.610  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.537  -0.108  -1.113  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.012   0.686   1.396  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.423   2.355   0.096  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.244   2.797   0.238  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.399   3.229  -2.019  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.210   1.687  -2.197  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.062   0.864  -4.088  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.448   2.539  -4.172  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.901   1.042  -3.906  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.313   2.053  -5.188  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.012   0.077  -6.137  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.761   0.044  -6.221  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.751  -1.412  -4.083  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.345  -2.108  -5.641  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.187  -1.729  -5.013  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.564  -3.132  -3.185  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.362  -2.662  -2.330  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.805  -4.280  -2.726  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.078  -4.183  -0.959  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.711  -4.038  -0.351  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.595  -2.354  -0.779  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.587  -1.546  -0.399  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.090  -1.415   2.094  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.814  -2.469   3.122  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.548  -3.360   1.640  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.444  -2.108   0.569  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.941  -3.006   1.982  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.304  -1.150   3.306  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.135  -0.141   2.499  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.227  -0.790   0.544  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.998  -0.367   2.051  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.543   1.882   1.707  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.873   2.823   0.317  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.884   1.346  -1.392  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.110  -0.072  -0.404  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.191   2.246  -0.008  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.493   1.180   1.327  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.461  -0.410  -2.159  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.176  -0.069  -2.223  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.350   1.470   0.267  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.806   0.764   2.619  0.00  0.00           H+0
CONECT    1    2   43                                                       
CONECT    2    7    3    1                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6   46                                                  
CONECT    6   42    5    7                                                  
CONECT    7    2    6    8                                                  
CONECT    8    9    7   47                                                  
CONECT    9   10   42    8                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   26   48                                             
CONECT   12   11   37   13   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   52   53                                             
CONECT   15   38   16   14                                                  
CONECT   16   17   15   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   20   18   60   61                                             
CONECT   20   21   19   62                                                  
CONECT   21   22   20   63                                                  
CONECT   22   23   21   64   65                                             
CONECT   23   24   22   66   67                                             
CONECT   24   26   27   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   24   11   25   68                                             
CONECT   27   24   28   37   69                                             
CONECT   28   29   27   70                                                  
CONECT   29   28   30   71   72                                             
CONECT   30   29   31   73   74                                             
CONECT   31   32   30   75   76                                             
CONECT   32   31   33   77   78                                             
CONECT   33   32   34   79                                                  
CONECT   34   35   33   80                                                  
CONECT   35   36   34   81   82                                             
CONECT   36   37   35   83   84                                             
CONECT   37   36   12   38   27                                             
CONECT   38   15   37   85   86                                             
CONECT   39   40   10                                                       
CONECT   40   39   41   87                                                  
CONECT   41   40   42   88                                                  
CONECT   42    6   41    9                                                  
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    8                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  190    0
END

RDKit          3D

88 95  0  0  0  0  0  0  0  0999 V2000
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  1 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆N₄O₂

Average Mass

566.7900 Da

Monoisotopic Mass

566.36208 Da

IUPAC Name

1-[(1R,2R,8Z,12R,13S,16S,21Z,26S,27R)-25-oxa-3,16-diazapentacyclo[11.11.3.1^{12,16}.0^{1,26}.0^{2,12}]octacosa-8,21-dien-27-yl]-9H-pyrido[3,4-b]indol-8-ol

Traditional Name

1-[(1R,2R,8Z,12R,13S,16S,21Z,26S,27R)-25-oxa-3,16-diazapentacyclo[11.11.3.1^{12,16}.0^{1,26}.0^{2,12}]octacosa-8,21-dien-27-yl]-9H-pyrido[3,4-b]indol-8-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C2N([H])C3=C(N=C([H])C([H])=C3C2=C([H])C([H])=C1[H])[C@]1([H])[C@]2([H])O[C@@]22C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@]3C([H])([H])C([H])([H])[C@]1([H])[C@@]1(C3([H])[H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]21[H]

InChI Identifier

InChI=1S/C36H46N4O2/c41-28-15-13-14-25-26-16-21-37-32(31(26)39-30(25)28)29-27-17-23-40-22-12-8-4-2-6-10-19-36(33(29)42-36)34-35(27,24-40)18-9-5-1-3-7-11-20-38-34/h1-2,5-6,13-16,21,27,29,33-34,38-39,41H,3-4,7-12,17-20,22-24H2/b5-1-,6-2-/t27-,29+,33-,34+,35-,36-/m0/s1

InChI Key

QKBZTZVPMNKKGN-QFQJZDFCSA-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
Acanthostrongylophora	JEOL database	Rao, K. V., et al, J. Nat. Prod. 69, 1034 (2006)
Acanthostrongylophora sp.	-	KNApSAcK

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
Beta-carboline
Pyridoindole
Hydroxyindole
Indole
Indole or derivatives
1-hydroxy-4-unsubstituted benzenoid
Oxepane
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Piperidine
Pyridine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Oxirane
Secondary aliphatic amine
Dialkyl ether
Secondary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
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	6.09	ALOGPS
logP	4.86	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	76.71 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	169.98 m³·mol⁻¹	ChemAxon
Polarizability	65.6 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10019242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11844767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rao, K. V., et al. (2006). Rao, K. V., et al, J. Nat. Prod. 69, 1034 (2006) . J. Nat. Prod..

Showing NP-Card for 8-hydroxymanzamine B (NP0032293)

MOL for NP0032293 (8-hydroxymanzamine B)

3D MOL for NP0032293 (8-hydroxymanzamine B)

3D SDF for NP0032293 (8-hydroxymanzamine B)

3D-SDF for NP0032293 (8-hydroxymanzamine B)

PDB for NP0032293 (8-hydroxymanzamine B)

3D PDB for NP0032293 (8-hydroxymanzamine B)

SMILES for NP0032293 (8-hydroxymanzamine B)

INCHI for NP0032293 (8-hydroxymanzamine B)

Structure for NP0032293 (8-hydroxymanzamine B)

3D Structure for NP0032293 (8-hydroxymanzamine B)