MiMeDB: Showing metabocard for Communesin B (MMDBc0009127)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:44:54 UTC

Update Date

2022-08-31 06:29:37 UTC

Metabolite ID

MMDBc0009127

Metabolite Identification

Common Name

Communesin B

Description

Communesin-B belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole). Communesin-B is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103442D          

 46 53  0  0  1  0            999 V2000
   10.3067    5.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    5.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    5.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031    5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746    4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498    5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    4.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    3.4670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8214    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    1.6390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0613    3.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7045    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    2.7746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2785    2.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9927    1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    4.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    3.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    5.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    4.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    4.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8571    6.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    4.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286    6.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    2.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    3.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    4.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 22 21  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 27  1  0  0  0  0
 31 16  1  1  0  0  0
 31 21  1  0  0  0  0
 31 29  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  6  0  0  0
 32 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  1  0  0  0  0
 33 28  1  0  0  0  0
 34  4  1  0  0  0  0
 34 23  1  0  0  0  0
 34 28  1  0  0  0  0
 35 18  1  0  0  0  0
 35 24  1  0  0  0  0
 35 29  1  0  0  0  0
 36 19  1  0  0  0  0
 36 26  1  0  0  0  0
 36 29  1  0  0  0  0
 37 24  2  0  0  0  0
 38 27  1  0  0  0  0
 38 30  1  0  0  0  0
 39  5  1  0  0  0  0
 40  6  1  0  0  0  0
 41  7  1  0  0  0  0
 42 15  1  0  0  0  0
 26 43  1  6  0  0  0
 44 27  1  0  0  0  0
 28 45  1  1  0  0  0
 29 46  1  6  0  0  0
M  END


  Mrv1652305152103442D          

 46 53  0  0  1  0            999 V2000
   10.3067    5.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    5.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    5.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031    5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746    4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498    5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    4.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    3.4670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8214    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260    1.6390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0613    3.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7045    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    2.7746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2785    2.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9927    1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    4.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    3.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    5.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    4.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    4.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8571    6.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    4.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286    6.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    2.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    3.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    4.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 22 21  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 27  1  0  0  0  0
 31 16  1  1  0  0  0
 31 21  1  0  0  0  0
 31 29  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  6  0  0  0
 32 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  1  0  0  0  0
 33 28  1  0  0  0  0
 34  4  1  0  0  0  0
 34 23  1  0  0  0  0
 34 28  1  0  0  0  0
 35 18  1  0  0  0  0
 35 24  1  0  0  0  0
 35 29  1  0  0  0  0
 36 19  1  0  0  0  0
 36 26  1  0  0  0  0
 36 29  1  0  0  0  0
 37 24  2  0  0  0  0
 38 27  1  0  0  0  0
 38 30  1  0  0  0  0
 39  5  1  0  0  0  0
 40  6  1  0  0  0  0
 41  7  1  0  0  0  0
 42 15  1  0  0  0  0
 26 43  1  6  0  0  0
 44 27  1  0  0  0  0
 28 45  1  1  0  0  0
 29 46  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009127

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C(=O)N1CC[C@@]23C4=CC=CC=C4N[C@]4([H])N(C)C5=CC=CC6=C5[C@]24CCN([C@@]13[H])[C@]6([H])C1([H])OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27?,28+,29+,31-,32-/m0/s1

> <INCHI_KEY>
XZFSMUXVAYCHFO-ZLLCTSSMSA-N

> <FORMULA>
C32H36N4O2

> <MOLECULAR_WEIGHT>
508.666

> <EXACT_MASS>
508.283826415

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.50570398837442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.728604865333334

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.410746824021864

> <JCHEM_PKA_STRONGEST_BASIC>
6.352076150913984

> <JCHEM_POLAR_SURFACE_AREA>
51.35

> <JCHEM_REFRACTIVITY>
153.08049999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      19.239  10.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.379   9.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.189  10.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.322   0.391   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.926   9.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.573  10.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.259   9.317   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.954   4.421   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.290   2.918   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.381   2.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.820   4.223   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.484   4.881   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.156   1.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.450   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.906  10.053   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.057   5.617   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.174   6.144   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.956   6.887   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.498   7.758   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.135   5.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.350   3.839   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.686   2.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.644   2.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.593   9.249   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.328   4.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.085   6.472   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.133   7.683   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.128   3.059   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.314   6.794   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.915   9.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.477   5.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.853   4.664   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      11.186   1.918   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       9.047   1.906   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      12.632   7.710   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       9.762   7.155   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      11.240   9.985   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.704   8.256   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      17.965   7.846   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      16.533  11.661   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      15.299   7.778   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      13.867  11.593   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.578   5.013   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.210   6.451   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      11.509   3.741   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.025   8.306   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   34                                                            
CONECT    5    1    6   39                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6   15   41                                                  
CONECT    8    9   12                                                       
CONECT    9    8   13                                                       
CONECT   10   11   14                                                       
CONECT   11   10   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   22                                                       
CONECT   14   10   23                                                       
CONECT   15    7   24   42                                                  
CONECT   16   18   31                                                       
CONECT   17   19   32                                                       
CONECT   18   16   35                                                       
CONECT   19   17   36                                                       
CONECT   20   11   25   26                                                  
CONECT   21   12   22   31                                                  
CONECT   22   13   21   33                                                  
CONECT   23   14   25   34                                                  
CONECT   24   15   35   37                                                  
CONECT   25   20   23   32                                                  
CONECT   26   20   27   36   43                                             
CONECT   27   26   30   38   44                                             
CONECT   28   32   33   34   45                                             
CONECT   29   31   35   36   46                                             
CONECT   30    2    3   27   38                                             
CONECT   31   16   21   29   32                                             
CONECT   32   17   25   28   31                                             
CONECT   33   22   28                                                       
CONECT   34    4   23   28                                                  
CONECT   35   18   24   29                                                  
CONECT   36   19   26   29                                                  
CONECT   37   24                                                            
CONECT   38   27   30                                                       
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42   15                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₃₆N₄O₂

Average Mass

508.666

Monoisotopic Mass

508.283826415

IUPAC Name

(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C(=O)N1CC[C@@]23C4=CC=CC=C4N[C@]4([H])N(C)C5=CC=CC6=C5[C@]24CCN([C@@]13[H])[C@]6([H])C1([H])OC1(C)C

InChI Identifier

InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27?,28+,29+,31-,32-/m0/s1

InChI Key

XZFSMUXVAYCHFO-ZLLCTSSMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Alpha carbolines

Alternative Parents

Substituents

Alpha-carboline
Benzazepine
Aminoquinoline
Diazanaphthalene
Naphthyridine
Tetrahydroquinoline
Dialkylarylamine
N-acylpyrrolidine
Secondary aliphatic/aromatic amine
Azepine
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Secondary amine
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	4.68	ALOGPS
logP	4.73	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	6.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	153.08 m³·mol⁻¹	ChemAxon
Polarizability	56.51 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human supragingival plaque	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74095766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133556270

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Communesin B (MMDBc0009127)

MOL for #<Metabolite:0x00005634c289da30>

3D MOL for #<Metabolite:0x00005634c289da30>

3D SDF for #<Metabolite:0x00005634c289da30>

3D-SDF for #<Metabolite:0x00005634c289da30>

PDB for #<Metabolite:0x00005634c289da30>

3D PDB for #<Metabolite:0x00005634c289da30>

SMILES for #<Metabolite:0x00005634c289da30>

INCHI for #<Metabolite:0x00005634c289da30>

Structure for #<Metabolite:0x00005634c289da30>

3D Structure for #<Metabolite:0x00005634c289da30>