MiMeDB: Showing metabocard for Meleagrine (MMDBc0010781)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:51:49 UTC

Update Date

2022-08-31 06:32:17 UTC

Metabolite ID

MMDBc0010781

Metabolite Identification

Common Name

Meleagrine

Description

meleagrine belongs to the class of organic compounds known as pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. meleagrine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on meleagrine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104512D          

 33 37  0  0  1  0            999 V2000
    3.7851    4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    2.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8612   -0.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    1.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    4.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  5  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  1  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 19  2  0  0  0  0
 23 26  1  1  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32  4  1  0  0  0  0
 32 28  1  0  0  0  0
 33 10  1  0  0  0  0
M  END


  Mrv1652305152104512D          

 33 37  0  0  1  0            999 V2000
    3.7851    4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    2.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8612   -0.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    1.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    4.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  5  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  1  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 19  2  0  0  0  0
 23 26  1  1  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32  4  1  0  0  0  0
 32 28  1  0  0  0  0
 33 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010781

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C1=CN=CN1)=C1/N2C(=O)C(O)=C[C@@]3(C4=CC=CC=C4N(OC)[C@]23N=C1O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m1/s1

> <INCHI_KEY>
JTJJJLSLKZFEPJ-WSHSOXHMSA-N

> <FORMULA>
C23H23N5O4

> <MOLECULAR_WEIGHT>
433.468

> <EXACT_MASS>
433.175004241

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.259708995285884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,14E)-11,15-dihydroxy-14-[(1H-imidazol-5-yl)methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10,15-pentaen-12-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.985550773240834

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.865423602038854

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.581637122823945

> <JCHEM_PKA_STRONGEST_BASIC>
6.6683539967089605

> <JCHEM_POLAR_SURFACE_AREA>
114.28000000000002

> <JCHEM_REFRACTIVITY>
131.0216

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,14E)-11,15-dihydroxy-14-(3H-imidazol-4-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10,15-pentaen-12-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       7.065   7.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.075   6.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.445   5.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.217  -0.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.226   6.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.677   3.319   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.357   1.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.533   4.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.893   1.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   6.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.463   0.102   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.941  -0.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.068   3.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748   2.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.950   6.626   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.805   5.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.981   5.548   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.735   4.643   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.608  -0.928   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -2.621   1.348   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       3.590   2.073   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.217   2.206   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       2.630   8.132   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.341   6.071   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.447   0.872   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      -1.090   4.177   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   32                                                            
CONECT    5    1   21                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   15                                                       
CONECT    9    7   16                                                       
CONECT   10   14   17   33                                                  
CONECT   11   18   22                                                       
CONECT   12   14   24                                                       
CONECT   13   24   25                                                       
CONECT   14   10   12   25                                                  
CONECT   15    8   16   22                                                  
CONECT   16    9   15   28                                                  
CONECT   17   10   19   27                                                  
CONECT   18   11   20   29                                                  
CONECT   19   17   26   30                                                  
CONECT   20   18   27   31                                                  
CONECT   21    2    3    5   22                                             
CONECT   22   11   15   21   23                                             
CONECT   23   22   26   27   28                                             
CONECT   24   12   13                                                       
CONECT   25   13   14                                                       
CONECT   26   19   23                                                       
CONECT   27   17   20   23                                                  
CONECT   28   16   23   32                                                  
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32    4   28                                                       
CONECT   33   10                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

Synonyms

Value	Source
Meleagrin	ChEBI

Molecular Formula

C₂₃H₂₃N₅O₄

Average Mass

433.468

Monoisotopic Mass

433.175004241

IUPAC Name

(1R,9S,14E)-11,15-dihydroxy-14-[(1H-imidazol-5-yl)methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10,15-pentaen-12-one

Traditional Name

(1R,9S,14E)-11,15-dihydroxy-14-(3H-imidazol-4-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10,15-pentaen-12-one

CAS Registry Number

Not Available

SMILES

[H]\C(C1=CN=CN1)=C1/N2C(=O)C(O)=C[C@@]3(C4=CC=CC=C4N(OC)[C@]23N=C1O)C(C)(C)C=C

InChI Identifier

InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m1/s1

InChI Key

JTJJJLSLKZFEPJ-WSHSOXHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Pyridoindolones

Alternative Parents

Substituents

Pyridoindolone
Alpha-carboline
Alpha-amino acid or derivatives
Imidazopyridine
Indole
1-hydroxylamino, 4-unsubstituted benzenoid
1-hydroxylamino, 2-unsubstituted benzenoid
Imidazolidinone
Benzenoid
Pyridine
Azole
Imidazole
Imidazolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Lactam
Ortho amide
Orthocarboxylic acid derivative
N-organohydroxylamine
Azacycle
Enol
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:70399 )
imidazoles (CHEBI:70399 )
indole alkaloid (CHEBI:70399 )
lactam (CHEBI:70399 )
enol (CHEBI:70399 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	2.18	ALOGPS
logP	1.99	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.58	ChemAxon
pKa (Strongest Basic)	6.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.02 m³·mol⁻¹	ChemAxon
Polarizability	44.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_2_3) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Metabolic Reactions

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	5	Human feces	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

C00024790

Chemspider ID

10405606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Meleagrin

METLIN ID

Not Available

PubChem Compound

23259517

PDB ID

Not Available

ChEBI ID

70399

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Meleagrine (MMDBc0010781)

MOL for #<Metabolite:0x00007fdb5c8f1058>

3D MOL for #<Metabolite:0x00007fdb5c8f1058>

3D SDF for #<Metabolite:0x00007fdb5c8f1058>

3D-SDF for #<Metabolite:0x00007fdb5c8f1058>

PDB for #<Metabolite:0x00007fdb5c8f1058>

3D PDB for #<Metabolite:0x00007fdb5c8f1058>

SMILES for #<Metabolite:0x00007fdb5c8f1058>

INCHI for #<Metabolite:0x00007fdb5c8f1058>

Structure for #<Metabolite:0x00007fdb5c8f1058>

3D Structure for #<Metabolite:0x00007fdb5c8f1058>