MiMeDB: Showing metabocard for TMC-2B (MMDBc0003124)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:15:25 UTC

Update Date

2022-08-31 06:20:30 UTC

Metabolite ID

MMDBc0003124

Metabolite Identification

Common Name

TMC-2B

Description

TMC-2B, also known as TMC 2B, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. TMC-2B is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123152D          

 44 47  0  0  1  0            999 V2000
    0.5230   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245   -6.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091   -6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -6.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -5.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -3.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5676   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -4.6480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -3.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -3.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 20  6  2  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 18  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 22 26  1  6  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 19 29  1  6  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 21 31  1  6  0  0  0
 31 26  2  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
 33 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 26 36  1  4  0  0  0
 37 27  2  0  0  0  0
 38 28  2  0  0  0  0
 39 28  1  0  0  0  0
 40  2  1  0  0  0  0
 40 25  1  0  0  0  0
 41 14  1  0  0  0  0
 19 42  1  6  0  0  0
 21 43  1  1  0  0  0
 22 44  1  1  0  0  0
M  END


  Mrv1652305142123152D          

 44 47  0  0  1  0            999 V2000
    0.5230   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245   -6.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091   -6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -6.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -5.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -3.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5676   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -4.6480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -3.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676   -4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -3.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 20  6  2  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 18  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 22 26  1  6  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 19 29  1  6  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 21 31  1  6  0  0  0
 31 26  2  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
 33 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 26 36  1  4  0  0  0
 37 27  2  0  0  0  0
 38 28  2  0  0  0  0
 39 28  1  0  0  0  0
 40  2  1  0  0  0  0
 40 25  1  0  0  0  0
 41 14  1  0  0  0  0
 19 42  1  6  0  0  0
 21 43  1  1  0  0  0
 22 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003124

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CO)C[C@]([H])(N=C(O)[C@]1([H])CC2=CC(O)=C(OC)C(O)=C2CN1C(=O)[C@@]([H])(N)CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34N4O8/c1-14(13-33)7-21(28(38)39)31-26(36)22-9-15-10-23(34)25(40-2)24(35)18(15)12-32(22)27(37)19(29)8-16-11-30-20-6-4-3-5-17(16)20/h3-6,10-11,14,19,21-22,30,33-35H,7-9,12-13,29H2,1-2H3,(H,31,36)(H,38,39)/t14?,19-,21-,22-/m0/s1

> <INCHI_KEY>
WVYIXBYYAHYOIW-KQNCPTOESA-N

> <FORMULA>
C28H34N4O8

> <MOLECULAR_WEIGHT>
554.6

> <EXACT_MASS>
554.237664071

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.49022770944132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl](hydroxy)methylidene}amino)-5-hydroxy-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.7730734400281587

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.340182874144016

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0930100250618344

> <JCHEM_PKA_STRONGEST_BASIC>
7.940154952798964

> <JCHEM_POLAR_SURFACE_AREA>
201.92999999999998

> <JCHEM_REFRACTIVITY>
145.33990000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl](hydroxy)methylidene}amino)-5-hydroxy-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       0.976 -11.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.446   0.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.486 -12.459   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.950 -11.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.341 -11.429   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.271 -10.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976  -8.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.216  -8.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.826  -4.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.826  -2.008   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.662  -7.430   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.906  -4.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.206 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.596  -3.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.756  -8.676   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.662  -9.922   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.136  -3.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.446  -7.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.126  -9.446   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.516  -8.676   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.596  -6.009   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.596  -0.674   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.906  -2.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.136  -0.674   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.826  -7.343   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.906  -7.343   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.286 -10.010   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.216  -6.009   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      14.126  -7.906   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       3.286  -7.343   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       7.136  -6.009   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -2.104 -11.344   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.826   0.659   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.446  -2.008   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.596  -8.676   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.136  -8.676   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.826 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.516 -11.344   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.906   0.659   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0       1.746 -10.010   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.676  -8.676   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.056  -8.676   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.366  -7.343   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   40                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   17                                                       
CONECT    6    4   20                                                       
CONECT    7   14   21                                                       
CONECT    8   16   19                                                       
CONECT    9   15   22                                                       
CONECT   10   15   23                                                       
CONECT   11   16   30                                                       
CONECT   12   18   32                                                       
CONECT   13   14   33                                                       
CONECT   14    1    7   13   41                                             
CONECT   15    9   10   18                                                  
CONECT   16    8   11   17                                                  
CONECT   17    5   16   20                                                  
CONECT   18   12   15   24                                                  
CONECT   19    8   27   29   42                                             
CONECT   20    6   17   30                                                  
CONECT   21    7   28   31   43                                             
CONECT   22    9   26   32   44                                             
CONECT   23   10   25   34                                                  
CONECT   24   18   25   35                                                  
CONECT   25   23   24   40                                                  
CONECT   26   22   31   36                                                  
CONECT   27   19   32   37                                                  
CONECT   28   21   38   39                                                  
CONECT   29   19                                                            
CONECT   30   11   20                                                       
CONECT   31   21   26                                                       
CONECT   32   12   22   27                                                  
CONECT   33   13                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   28                                                            
CONECT   40    2   25                                                       
CONECT   41   14                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

Synonyms

Value	Source
TMC 2b	MeSH

Molecular Formula

C₂₈H₃₄N₄O₈

Average Mass

554.6

Monoisotopic Mass

554.237664071

IUPAC Name

(2S)-2-({[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl](hydroxy)methylidene}amino)-5-hydroxy-4-methylpentanoic acid

Traditional Name

(2S)-2-({[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl](hydroxy)methylidene}amino)-5-hydroxy-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CO)C[C@]([H])(N=C(O)[C@]1([H])CC2=CC(O)=C(OC)C(O)=C2CN1C(=O)[C@@]([H])(N)CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C28H34N4O8/c1-14(13-33)7-21(28(38)39)31-26(36)22-9-15-10-23(34)25(40-2)24(35)18(15)12-32(22)27(37)19(29)8-16-11-30-20-6-4-3-5-17(16)20/h3-6,10-11,14,19,21-22,30,33-35H,7-9,12-13,29H2,1-2H3,(H,31,36)(H,38,39)/t14?,19-,21-,22-/m0/s1

InChI Key

WVYIXBYYAHYOIW-KQNCPTOESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Triptan
Alpha-amino acid amide
Tetrahydroisoquinoline
3-alkylindole
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Phenol ether
Anisole
Aralkylamine
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Primary amine
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Primary aliphatic amine
Amine
Organooxygen compound
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	0.085 g/L	ALOGPS
logP	-0.31	ALOGPS
logP	-0.77	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	7.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	201.93 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.34 m³·mol⁻¹	ChemAxon
Polarizability	56.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_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)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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	1	Human feces	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

8134956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9959347

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 TMC-2B (MMDBc0003124)

MOL for #<Metabolite:0x00007fecd944bdf8>

3D MOL for #<Metabolite:0x00007fecd944bdf8>

3D SDF for #<Metabolite:0x00007fecd944bdf8>

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PDB for #<Metabolite:0x00007fecd944bdf8>

3D PDB for #<Metabolite:0x00007fecd944bdf8>

SMILES for #<Metabolite:0x00007fecd944bdf8>

INCHI for #<Metabolite:0x00007fecd944bdf8>

Structure for #<Metabolite:0x00007fecd944bdf8>

3D Structure for #<Metabolite:0x00007fecd944bdf8>