NP-MRD: Showing NP-Card for Sorazolon E2 (NP0015203)

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Record Information

Version

2.0

Created at

2021-01-06 00:19:59 UTC

Updated at

2021-07-15 17:19:19 UTC

NP-MRD ID

NP0015203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sorazolon E2

Provided By

NPAtlas

Description

Sorazolon E2 is found in Sorangium and Sorangium cellulosum. Based on a literature review very few articles have been published on Sorazolon E2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117173D          

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     RDKit          3D

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  Mrv1652306242117173D          

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    3.4666   -4.1094    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -4.4179    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -3.6485    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8028    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -1.5643   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -3.0748   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.1060   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    2.6582   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    4.4790   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    4.3187   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.3243   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    0.4279   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -1.1807   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -2.5515   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -2.8495   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -1.7487   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    1.4856    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    3.0384    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.7469    2.8746 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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31  2  1  0  0  0  0
 21  6  1  0  0  0  0
 30 22  1  0  0  0  0
 21 13  2  0  0  0  0
 30 25  1  0  0  0  0
 20 15  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=C2N([H])C3=C([H])C([H])=C([H])C([H])=C3C2=C1C1=C(O[H])C(=C(C2=C1C1=C([H])C([H])=C([H])C([H])=C1N2[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H24N2O2/c1-13-15(3)27(31)23(21-17-9-5-7-11-19(17)29-25(13)21)24-22-18-10-6-8-12-20(18)30-26(22)14(2)16(4)28(24)32/h5-12,29-32H,1-4H3

> <INCHI_KEY>
RXWNSPMKONYUEC-UHFFFAOYSA-N

> <FORMULA>
C28H24N2O2

> <MOLECULAR_WEIGHT>
420.512

> <EXACT_MASS>
420.183778021

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.04093930652781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1',2,2'-tetramethyl-9H,9'H-[4,4'-bicarbazole]-3,3'-diol

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
7.302305838666666

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.644241096387626

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.82616536318526

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6488269825925395

> <JCHEM_POLAR_SURFACE_AREA>
72.03999999999999

> <JCHEM_REFRACTIVITY>
130.1492

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1',2,2'-tetramethyl-9H,9'H-[4,4'-bicarbazole]-3,3'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
   -2.0791    2.3481    3.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.5062    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.9229    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    1.1473    2.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.1096    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -0.4939    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -1.7575    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -2.3648    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -2.3649    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -3.7021    1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -1.7454    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -2.3740   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -0.4979   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.3264   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    1.4387   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    2.5671   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    3.5932   -2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    3.5211   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    2.3732   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    1.3605   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    0.1388   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -0.0836    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.5088    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    0.1301   -0.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.6564   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.2956   -2.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -2.0682   -3.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -2.2382   -3.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.5940   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.8155   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    1.3073    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    1.9615    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    2.8418    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    3.1439    3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    1.7026    4.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    1.7355    3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -3.2690    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -4.1094    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -4.4179    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -3.6485    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8028    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -1.5643   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -3.0748   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.1060   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    2.6582   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    4.4790   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    4.3187   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.3243   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    0.4279   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -1.1807   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -2.5515   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -2.8495   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -1.7487   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    1.4856    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    3.0384    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.7469    2.8746 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  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 31  2  1  0
 21  6  1  0
 30 22  1  0
 21 13  2  0
 30 25  1  0
 20 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  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      -2.079   2.348   3.468  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.963   1.506   2.277  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.747   0.923   1.985  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.334   1.147   2.826  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.586   0.110   0.856  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.707  -0.494   0.577  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.026  -1.758   1.089  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.039  -2.365   1.855  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.229  -2.365   0.858  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.484  -3.702   1.438  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.177  -1.745   0.104  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.494  -2.374  -0.168  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.881  -0.498  -0.410  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.638   0.326  -1.184  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.934   1.439  -1.442  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.246   2.567  -2.171  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.321   3.593  -2.283  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.083   3.521  -1.682  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.776   2.373  -0.946  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.691   1.361  -0.836  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.671   0.139  -0.192  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.683  -0.084   0.054  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.915   0.509   0.351  0.00  0.00           C+0
HETATM   24  N   UNK     0      -3.776   0.130  -0.615  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.191  -0.656  -1.504  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.643  -1.296  -2.664  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.780  -2.068  -3.402  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.465  -2.238  -3.035  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.026  -1.594  -1.874  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.876  -0.816  -1.121  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.056   1.307   1.467  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.334   1.962   1.835  0.00  0.00           C+0
HETATM   33  H   UNK     0      -3.038   2.842   3.596  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.278   3.144   3.481  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.832   1.703   4.358  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.194   1.736   3.631  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.220  -3.269   2.243  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.467  -4.109   1.205  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.726  -4.418   1.006  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.257  -3.648   2.530  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.963  -2.803   0.740  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.206  -1.564  -0.504  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.433  -3.075  -1.014  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.608   0.106  -1.510  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.196   2.658  -2.650  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.580   4.479  -2.861  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.356   4.319  -1.766  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.179   2.324  -0.485  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.766   0.428  -0.640  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.669  -1.181  -2.977  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.163  -2.551  -4.298  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.793  -2.849  -3.624  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.016  -1.749  -1.613  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.121   1.486   1.183  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.351   3.038   1.584  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.640   1.747   2.875  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   31                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   36                                                       
CONECT    5    3    6   22                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   37                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9   38   39   40                                             
CONECT   11    9   12   13                                                  
CONECT   12   11   41   42   43                                             
CONECT   13   11   14   21                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   47                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20    6   13                                                  
CONECT   22    5   23   30                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26   28   51                                                  
CONECT   28   27   29   52                                                  
CONECT   29   28   30   53                                                  
CONECT   30   29   22   25                                                  
CONECT   31   23   32    2                                                  
CONECT   32   31   54   55   56                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   24                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   32                                                            
CONECT   55   32                                                            
CONECT   56   32                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

RDKit          3D

56 61  0  0  0  0  0  0  0  0999 V2000
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   -3.1907   -0.6564   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4654   -2.2382   -3.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.5940   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.8155   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    1.3073    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    1.9615    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    2.8418    3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7256   -4.4179    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -3.6485    2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8028    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -1.5643   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -3.0748   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.1060   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    2.6582   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    4.4790   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    4.3187   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.3243   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    0.4279   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -1.1807   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634   -2.5515   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -2.8495   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -1.7487   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    1.4856    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    3.0384    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395    1.7469    2.8746 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
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  5 22  2  0
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 23 31  2  0
 31 32  1  0
 31  2  1  0
 21  6  1  0
 30 22  1  0
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 30 25  1  0
 20 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
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 12 43  1  0
 14 44  1  0
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 18 47  1  0
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 24 49  1  0
 26 50  1  0
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 28 52  1  0
 29 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄N₂O₂

Average Mass

420.5120 Da

Monoisotopic Mass

420.18378 Da

IUPAC Name

1,1',2,2'-tetramethyl-9H,9'H-[4,4'-bicarbazole]-3,3'-diol

Traditional Name

1,1',2,2'-tetramethyl-9H,9'H-[4,4'-bicarbazole]-3,3'-diol

CAS Registry Number

Not Available

SMILES

CC1=C2NC3=CC=CC=C3C2=C(C(O)=C1C)C1=C2C(NC3=CC=CC=C23)=C(C)C(C)=C1O

InChI Identifier

InChI=1S/C28H24N2O2/c1-13-15(3)27(31)23(21-17-9-5-7-11-19(17)29-25(13)21)24-22-18-10-6-8-12-20(18)30-26(22)14(2)16(4)28(24)32/h5-12,29-32H,1-4H3

InChI Key

RXWNSPMKONYUEC-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
Sorangium	NPAtlas	26866461
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	5.92	ALOGPS
logP	7.3	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.15 m³·mol⁻¹	ChemAxon
Polarizability	48.04 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	No	ChemAxon

External Links

NPAtlas ID

NPA021860

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14526486

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sorazolon E2 (NP0015203)

MOL for NP0015203 (Sorazolon E2)

3D MOL for NP0015203 (Sorazolon E2)

3D SDF for NP0015203 (Sorazolon E2)

3D-SDF for NP0015203 (Sorazolon E2)

PDB for NP0015203 (Sorazolon E2)

3D PDB for NP0015203 (Sorazolon E2)

SMILES for NP0015203 (Sorazolon E2)

INCHI for NP0015203 (Sorazolon E2)

Structure for NP0015203 (Sorazolon E2)

3D Structure for NP0015203 (Sorazolon E2)