NP-MRD: Showing NP-Card for (+/-)-epocarbazolin A (NP0022935)

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Record Information

Version

2.0

Created at

2021-01-06 08:05:06 UTC

Updated at

2021-07-15 17:40:23 UTC

NP-MRD ID

NP0022935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+/-)-epocarbazolin A

Provided By

NPAtlas

Description

4-(Hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylbutyl)oxiran-2-yl]-9H-carbazole-1,6-diol belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. (+/-)-epocarbazolin A is found in Streptomyces, Streptomyces anulatus and Streptomyces anulatus T688-8. Based on a literature review very few articles have been published on 4-(hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylbutyl)oxiran-2-yl]-9H-carbazole-1,6-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105383D          

 54 57  0  0  0  0            999 V2000
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    0.3942   -1.8039    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5537    0.2027    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105383D          

 54 57  0  0  0  0            999 V2000
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   -0.7833    0.5920    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    1.5594    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    2.8403    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.6894    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.0466   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    1.3899   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.3037    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -1.4137   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    1.0815    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691   -0.0054   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -0.0608   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -1.5514   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872   -1.5896    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -0.9175    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630    0.1096    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18  2  1  0  0  0  0
 21 19  1  0  0  0  0
 17  6  1  0  0  0  0
 17  9  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  8 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 19 40  1  1  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  1  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N([H])C3=C(C(=C(O[H])C([H])=C3C2=C(C([H])=C1[H])C([H])([H])O[H])C([H])([H])[H])[C@@]1([H])O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO4/c1-11(2)7-8-22(4)21(27-22)17-12(3)16(26)9-14-18-13(10-24)5-6-15(25)20(18)23-19(14)17/h5-6,9,11,21,23-26H,7-8,10H2,1-4H3/t21-,22+/m1/s1

> <INCHI_KEY>
JFHJFCCMTNIENN-UHFFFAOYSA-N

> <FORMULA>
C22H27NO4

> <MOLECULAR_WEIGHT>
369.461

> <EXACT_MASS>
369.194008353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37075031748678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(hydroxymethyl)-7-methyl-8-[(2R,3S)-3-methyl-3-(3-methylbutyl)oxiran-2-yl]-9H-carbazole-1,6-diol

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.389676045333333

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.282374776176297

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166360163966823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.741088564689089

> <JCHEM_POLAR_SURFACE_AREA>
89.01

> <JCHEM_REFRACTIVITY>
105.89099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-7-methyl-8-[(2R,3S)-3-methyl-3-(3-methylbutyl)oxiran-2-yl]-9H-carbazole-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.9221   -2.4750    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.8039    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.5690    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -3.9468    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -1.9066    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.5271    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.2027    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.4989    0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    1.6334   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    2.7579   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    4.0460    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    2.5948   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    1.3497   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.2547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -1.0725   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -0.9507   -0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909    0.3263   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.4150    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.2052    0.4919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7043    1.5056   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.1475    0.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5985    2.0898    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    0.5851   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -0.3321    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -0.0957    0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8624   -0.4277   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.6787    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -1.9826    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -3.5242    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -2.4905   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -4.4503    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -2.4982   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    2.3369    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    4.4005    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    3.4720   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.1986   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -1.5964   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.6532    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   -0.6760   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    0.5920    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    1.5594    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    2.8403    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.6894    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.0466   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    1.3899   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.3037    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -1.4137   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    1.0815    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691   -0.0054   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -0.0608   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -1.5514   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872   -1.5896    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -0.9175    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630    0.1096    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  7 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 18  2  1  0
 21 19  1  0
 17  6  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  1
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  1
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  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      -0.922  -2.475   0.592  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.394  -1.804   0.409  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.511  -2.569   0.292  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.506  -3.947   0.365  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.703  -1.907   0.092  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.760  -0.527   0.021  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.554   0.203   0.151  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.927   1.499   0.123  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.274   1.633  -0.008  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.051   2.758  -0.052  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.599   4.046   0.026  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.451   2.595  -0.184  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.985   1.350  -0.257  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.167   0.255  -0.204  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.796  -1.073  -0.335  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.187  -0.951  -0.464  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.791   0.326  -0.074  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.361  -0.415   0.339  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.929   0.205   0.492  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.704   1.506  -0.358  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.879   1.147   0.049  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.599   2.090   1.043  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.047   0.585  -0.835  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.750  -0.332   0.159  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.211  -0.096   0.121  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.862  -0.428  -1.168  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.934  -0.679   1.286  0.00  0.00           C+0
HETATM   28  H   UNK     0      -1.540  -1.983   1.359  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.789  -3.524   0.847  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.404  -2.490  -0.437  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.395  -4.450   0.244  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.614  -2.498  -0.008  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.273   2.337   0.198  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.688   4.401   0.128  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.111   3.472  -0.214  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.057   1.199  -0.345  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.411  -1.596  -1.227  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.675  -1.653   0.634  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.383  -0.676  -1.415  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.783   0.592   1.694  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.231   1.559   1.754  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.198   2.840   0.451  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.856   2.689   1.585  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.615   0.047  -1.668  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.699   1.390  -1.107  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.319  -0.304   1.168  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.536  -1.414  -0.179  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.352   1.081   0.187  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.369  -0.005  -2.083  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.933  -0.061  -1.097  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.943  -1.551  -1.210  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.487  -1.590   1.122  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.168  -0.918   2.112  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.563   0.110   1.804  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   31                                                       
CONECT    5    3    6   32                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   34                                                       
CONECT   12   10   13   35                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16   37   38                                             
CONECT   16   15   39                                                       
CONECT   17   14    6    9                                                  
CONECT   18    7   19    2                                                  
CONECT   19   18   20   21   40                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23   19                                             
CONECT   22   21   41   42   43                                             
CONECT   23   21   24   44   45                                             
CONECT   24   23   25   46   47                                             
CONECT   25   24   26   27   48                                             
CONECT   26   25   49   50   51                                             
CONECT   27   25   52   53   54                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    8                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -0.9221   -2.4750    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.8039    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.5690    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -3.9468    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -1.9066    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.5271    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.2027    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.4989    0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    1.6334   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    2.7579   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    4.0460    0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    2.5948   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    1.3497   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.2547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3609   -0.4150    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.2052    0.4919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7043    1.5056   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.1475    0.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5985    2.0898    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    0.5851   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -0.3321    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -0.0957    0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8624   -0.4277   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.6787    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -1.9826    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -3.5242    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -2.4905   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -4.4503    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -2.4982   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    2.3369    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    4.4005    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    3.4720   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.1986   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -1.5964   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.6532    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   -0.6760   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    0.5920    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    1.5594    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    2.8403    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.6894    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.0466   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    1.3899   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.3037    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -1.4137   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    1.0815    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691   -0.0054   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -0.0608   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -1.5514   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872   -1.5896    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -0.9175    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630    0.1096    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  7 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 18  2  1  0
 21 19  1  0
 17  6  1  0
 17  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  1
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  1
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇NO₄

Average Mass

369.4610 Da

Monoisotopic Mass

369.19401 Da

IUPAC Name

4-(hydroxymethyl)-7-methyl-8-[(2R,3S)-3-methyl-3-(3-methylbutyl)oxiran-2-yl]-9H-carbazole-1,6-diol

Traditional Name

4-(hydroxymethyl)-7-methyl-8-[(2R,3S)-3-methyl-3-(3-methylbutyl)oxiran-2-yl]-9H-carbazole-1,6-diol

CAS Registry Number

Not Available

SMILES

CC(C)CCC1(C)OC1C1=C2NC3=C(O)C=CC(CO)=C3C2=CC(O)=C1C

InChI Identifier

InChI=1S/C22H27NO4/c1-11(2)7-8-22(4)21(27-22)17-12(3)16(26)9-14-18-13(10-24)5-6-15(25)20(18)23-19(14)17/h5-6,9,11,21,23-26H,7-8,10H2,1-4H3

InChI Key

JFHJFCCMTNIENN-UHFFFAOYSA-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
Streptomyces	NPAtlas	8436556
Streptomyces anulatus	LOTUS Database	35616633
Streptomyces anulatus T688-8	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Pyrrole
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	3.86	ALOGPS
logP	4.39	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.89 m³·mol⁻¹	ChemAxon
Polarizability	42.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004990

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

166974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+/-)-epocarbazolin A (NP0022935)

MOL for NP0022935 ((+/-)-epocarbazolin A)

3D MOL for NP0022935 ((+/-)-epocarbazolin A)

3D SDF for NP0022935 ((+/-)-epocarbazolin A)

3D-SDF for NP0022935 ((+/-)-epocarbazolin A)

PDB for NP0022935 ((+/-)-epocarbazolin A)

3D PDB for NP0022935 ((+/-)-epocarbazolin A)

SMILES for NP0022935 ((+/-)-epocarbazolin A)

INCHI for NP0022935 ((+/-)-epocarbazolin A)

Structure for NP0022935 ((+/-)-epocarbazolin A)

3D Structure for NP0022935 ((+/-)-epocarbazolin A)