MiMeDB: Showing metabocard for Communesin C (MMDBc0012141)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:46:10 UTC

Update Date

2022-08-31 06:34:04 UTC

Metabolite ID

MMDBc0012141

Metabolite Identification

Common Name

Communesin C

Description

Communesin D 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). Based on a literature review a significant number of articles have been published on Communesin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105462D          

 47 54  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
    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
    4.9940    0.2094    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  2  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
    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
    4.8464    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -0.0687    0.0000 O   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
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  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  1  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 15  1  1  0  0  0
 31 21  1  0  0  0  0
 31 29  1  0  0  0  0
 32 16  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 17  1  0  0  0  0
 34 24  1  0  0  0  0
 34 29  1  0  0  0  0
 35 18  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36 19  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37 19  2  0  0  0  0
 38 24  2  0  0  0  0
 39 27  1  0  0  0  0
 39 30  1  0  0  0  0
 40  4  1  0  0  0  0
 41  5  1  0  0  0  0
 42  6  1  0  0  0  0
 43 14  1  0  0  0  0
 26 44  1  6  0  0  0
 27 45  1  6  0  0  0
 28 46  1  1  0  0  0
 29 47  1  6  0  0  0
M  END


  Mrv1652305152105462D          

 47 54  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
    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
    4.9940    0.2094    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  2  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
    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
    4.8464    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -0.0687    0.0000 O   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
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  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  1  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 15  1  1  0  0  0
 31 21  1  0  0  0  0
 31 29  1  0  0  0  0
 32 16  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 17  1  0  0  0  0
 34 24  1  0  0  0  0
 34 29  1  0  0  0  0
 35 18  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36 19  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37 19  2  0  0  0  0
 38 24  2  0  0  0  0
 39 27  1  0  0  0  0
 39 30  1  0  0  0  0
 40  4  1  0  0  0  0
 41  5  1  0  0  0  0
 42  6  1  0  0  0  0
 43 14  1  0  0  0  0
 26 44  1  6  0  0  0
 27 45  1  6  0  0  0
 28 46  1  1  0  0  0
 29 47  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012141

> <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=O)C5=CC=CC6=C5[C@]24CCN([C@@]13[H])[C@]6([H])[C@@]1([H])OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27+,28+,29+,31-,32-/m0/s1

> <INCHI_KEY>
BKJFWWFPUSKVTE-NSUYYRTMSA-N

> <FORMULA>
C32H34N4O3

> <MOLECULAR_WEIGHT>
522.649

> <EXACT_MASS>
522.263090971

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.55811495536333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-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-hexaene-15-carbaldehyde

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6736387346666675

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.91594619547195

> <JCHEM_PKA_STRONGEST_BASIC>
5.834832261805895

> <JCHEM_POLAR_SURFACE_AREA>
68.42000000000002

> <JCHEM_REFRACTIVITY>
152.14030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-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-hexaene-15-carbaldehyde

> <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      17.926   9.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.573  10.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.259   9.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.954   4.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.290   2.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.381   2.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.820   4.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.484   4.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.156   1.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.450   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.906  10.053   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.057   5.617   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.174   6.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.956   6.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.498   7.758   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.322   0.391   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      12.632   7.710   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       9.762   7.155   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       9.047   1.906   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      10.772  -0.128   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.240   9.985   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.704   8.256   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      17.965   7.846   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      16.533  11.661   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      15.299   7.778   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      13.867  11.593   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.578   5.013   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.210   6.451   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.509   3.741   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      11.025   8.306   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4    1    5   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5   14   42                                                  
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   20                                                       
CONECT   11    7   21                                                       
CONECT   12    8   22                                                       
CONECT   13    9   23                                                       
CONECT   14    6   24   43                                                  
CONECT   15   17   31                                                       
CONECT   16   18   32                                                       
CONECT   17   15   34                                                       
CONECT   18   16   35                                                       
CONECT   19   36   37                                                       
CONECT   20   10   25   26                                                  
CONECT   21   11   22   31                                                  
CONECT   22   12   21   33                                                  
CONECT   23   13   25   36                                                  
CONECT   24   14   34   38                                                  
CONECT   25   20   23   32                                                  
CONECT   26   20   27   35   44                                             
CONECT   27   26   30   39   45                                             
CONECT   28   32   33   36   46                                             
CONECT   29   31   34   35   47                                             
CONECT   30    2    3   27   39                                             
CONECT   31   15   21   29   32                                             
CONECT   32   16   25   28   31                                             
CONECT   33   22   28                                                       
CONECT   34   17   24   29                                                  
CONECT   35   18   26   29                                                  
CONECT   36   19   23   28                                                  
CONECT   37   19                                                            
CONECT   38   24                                                            
CONECT   39   27   30                                                       
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43   14                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₃₄N₄O₃

Average Mass

522.649

Monoisotopic Mass

522.263090971

IUPAC Name

(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-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-hexaene-15-carbaldehyde

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=O)C5=CC=CC6=C5[C@]24CCN([C@@]13[H])[C@]6([H])[C@@]1([H])OC1(C)C

InChI Identifier

InChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27+,28+,29+,31-,32-/m0/s1

InChI Key

BKJFWWFPUSKVTE-NSUYYRTMSA-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
Tetrahydroquinoline
Naphthyridine
N-acylpyrrolidine
Azepine
Piperidine
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Amine
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organonitrogen compound
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	0.039 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.67	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.92	ChemAxon
pKa (Strongest Basic)	5.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.14 m³·mol⁻¹	ChemAxon
Polarizability	57.56 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

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

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

C00026689

Chemspider ID

24714037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575540

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 C (MMDBc0012141)

MOL for #<Metabolite:0x00007fdb1aba4878>

3D MOL for #<Metabolite:0x00007fdb1aba4878>

3D SDF for #<Metabolite:0x00007fdb1aba4878>

3D-SDF for #<Metabolite:0x00007fdb1aba4878>

PDB for #<Metabolite:0x00007fdb1aba4878>

3D PDB for #<Metabolite:0x00007fdb1aba4878>

SMILES for #<Metabolite:0x00007fdb1aba4878>

INCHI for #<Metabolite:0x00007fdb1aba4878>

Structure for #<Metabolite:0x00007fdb1aba4878>

3D Structure for #<Metabolite:0x00007fdb1aba4878>