MiMeDB: Showing metabocard for TR-2 (MMDBc0012435)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:58:15 UTC

Update Date

2025-10-07 16:06:00 UTC

Metabolite ID

MMDBc0012435

Metabolite Identification

Common Name

TR-2

Description

TR-2 is a 1,2,4-triazine compound that has been characterized as a metabolite with notable inhibitory effects on key enzymes such as acetylcholinesterase (AChE) and glutathione S-transferase (GST). Research indicates that the inhibitory activity of TR-2 is comparable to that of established inhibitors like Tacrine and Ethacrynic acid, highlighting its potential as a significant compound in therapeutic applications (PMID:40702843 ). Notably, TR-2 demonstrated the highest efficacy among a series of tested compounds over various time points, suggesting its promising role in enzyme inhibition (PMID:40702843 ). Molecular docking studies further elucidated the interactions between TR-2 and selected proteins, revealing the stability of the complexes formed, which is crucial for understanding its mechanism of action at the molecular level (PMID:40702843 ). Additionally, comprehensive assessments of the absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles of TR-2, along with other related triazine compounds, were conducted to provide deeper insights into their pharmacokinetic properties as candidate inhibitors of AChE and GST (PMID:40702843 ).

Structure

MOL SDF PDB SMILES InChI

TR-2
  Mrv1652309282023342D          

 31 35  0  0  0  0            999 V2000
    0.0960    4.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    3.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    3.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    2.8334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6663    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    2.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0093    1.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2247    2.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    4.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    5.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    4.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    6.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 20  1  1  0  0  0
  8 21  1  1  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
 10  5  1  0  0  0  0
 24  6  1  0  0  0  0
 18  9  1  0  0  0  0
 17 13  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

TR-2
  Mrv1652309282023342D          

 31 35  0  0  0  0            999 V2000
    0.0960    4.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    3.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    3.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    2.8334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6663    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    2.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0093    1.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2247    2.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    4.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    5.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    4.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    6.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 20  1  1  0  0  0
  8 21  1  1  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
 10  5  1  0  0  0  0
 24  6  1  0  0  0  0
 18  9  1  0  0  0  0
 17 13  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012435

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)[C@H](CC(C)(C)O)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22+/m0/s1

> <INCHI_KEY>
PIWNJAZCHHBADQ-MECALSEWSA-N

> <FORMULA>
C22H27N3O6

> <MOLECULAR_WEIGHT>
429.473

> <EXACT_MASS>
429.189985601

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.905135726335516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.13776531233333295

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.521638939340917

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.138644903959358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.654168198281095

> <JCHEM_POLAR_SURFACE_AREA>
126.33000000000001

> <JCHEM_REFRACTIVITY>
110.41620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TR-2                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-20         0                                  
HETATM    1  C   UNK     0       0.179   7.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.686   7.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.192   6.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.365   5.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.099   5.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.244   6.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.708   5.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.029   4.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.884   3.307   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.419   3.783   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.725   2.752   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.190   3.228   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.060   0.770   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.204   1.800   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.669   1.325   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.349   2.831   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.493   3.861   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.614   7.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.708   8.335   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.244   7.860   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.335   9.742   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.866   9.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.772   8.657   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.145   7.251   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.493  11.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.587  12.556   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.006   8.778   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   31                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   20   18                                             
CONECT   10    9   11    5                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   13                                                  
CONECT   18   17   19    9                                                  
CONECT   19   18                                                            
CONECT   20    9                                                            
CONECT   21    8                                                            
CONECT   22    7   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23    6                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   22                                                       
CONECT   29   26   30                                                       
CONECT   30   29                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

Synonyms

Value	Source
TR 2	MeSH

Molecular Formula

C₂₂H₂₇N₃O₆

Average Mass

429.473

Monoisotopic Mass

429.189985601

IUPAC Name

(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

Traditional Name

(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C1=C(N2)[C@H](CC(C)(C)O)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O

InChI Identifier

InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22+/m0/s1

InChI Key

PIWNJAZCHHBADQ-MECALSEWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Alpha-amino acid or derivatives
3-alkylindole
Indole
Anisole
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Tertiary alcohol
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Heteroaromatic compound
Secondary alcohol
Lactam
Carboxamide group
Alkanolamine
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	5.11 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-0.14	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.42 m³·mol⁻¹	ChemAxon
Polarizability	44.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	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

91004

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100721

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 TR-2 (MMDBc0012435)

MOL for #<Metabolite:0x00007f2a88b8bb18>

3D MOL for #<Metabolite:0x00007f2a88b8bb18>

3D SDF for #<Metabolite:0x00007f2a88b8bb18>

3D-SDF for #<Metabolite:0x00007f2a88b8bb18>

PDB for #<Metabolite:0x00007f2a88b8bb18>

3D PDB for #<Metabolite:0x00007f2a88b8bb18>

SMILES for #<Metabolite:0x00007f2a88b8bb18>

INCHI for #<Metabolite:0x00007f2a88b8bb18>

Structure for #<Metabolite:0x00007f2a88b8bb18>

3D Structure for #<Metabolite:0x00007f2a88b8bb18>