MiMeDB: Showing metabocard for Roquefortine G (MMDBc0010480)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:38:55 UTC

Update Date

2022-08-31 06:31:46 UTC

Metabolite ID

MMDBc0010480

Metabolite Identification

Common Name

Roquefortine G

Description

Roquefortine G belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a significant number of articles have been published on Roquefortine G.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104382D          

 40 44  0  0  1  0            999 V2000
    4.1864    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -5.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -3.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5592    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3385    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9427   -2.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -2.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -4.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 21 20  1  0  0  0  0
 22 13  2  0  0  0  0
 23 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  8  1  0  0  0  0
 27  5  1  0  0  0  0
 27  6  1  0  0  0  0
 27 14  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  6  0  0  0
 29 16  1  0  0  0  0
 29 25  1  0  0  0  0
 30 17  2  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
 32 25  2  0  0  0  0
 33 15  1  0  0  0  0
 33 17  1  0  0  0  0
 33 27  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 29  1  0  0  0  0
 35 18  2  0  0  0  0
 36 23  2  0  0  0  0
 37 25  1  0  0  0  0
 38  7  1  0  0  0  0
 29 38  1  1  0  0  0
 39 13  1  0  0  0  0
 24 40  1  6  0  0  0
M  END


  Mrv1652305152104382D          

 40 44  0  0  1  0            999 V2000
    4.1864    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -5.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -3.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5592    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3385    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9427   -2.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -2.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -4.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 21 20  1  0  0  0  0
 22 13  2  0  0  0  0
 23 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  8  1  0  0  0  0
 27  5  1  0  0  0  0
 27  6  1  0  0  0  0
 27 14  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  6  0  0  0
 29 16  1  0  0  0  0
 29 25  1  0  0  0  0
 30 17  2  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
 32 25  2  0  0  0  0
 33 15  1  0  0  0  0
 33 17  1  0  0  0  0
 33 27  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 34 29  1  0  0  0  0
 35 18  2  0  0  0  0
 36 23  2  0  0  0  0
 37 25  1  0  0  0  0
 38  7  1  0  0  0  0
 29 38  1  1  0  0  0
 39 13  1  0  0  0  0
 24 40  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010480

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C1=CN(C=N1)C(C)(C)CC(C)=O)=C1/N=C(O)[C@@]2(C[C@]3(C4=CC=CC=C4N[C@@]3([H])N2C1=O)C(C)(C)C=C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H35N5O4/c1-8-26(3,4)28-16-29(38-7)25(37)32-22(13-19-15-33(17-30-19)27(5,6)14-18(2)35)23(36)34(29)24(28)31-21-12-10-9-11-20(21)28/h8-13,15,17,24,31H,1,14,16H2,2-7H3,(H,32,37)/b22-13+/t24-,28+,29+/m0/s1

> <INCHI_KEY>
RULJMCDOZJZMNB-ZZXIHXDTSA-N

> <FORMULA>
C29H35N5O4

> <MOLECULAR_WEIGHT>
517.63

> <EXACT_MASS>
517.268904627

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.89594654350259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4E,7R,9R)-6-hydroxy-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)-1H-imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.417467796533031

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.977900453345663

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8136311622364927

> <JCHEM_PKA_STRONGEST_BASIC>
6.295661562691833

> <JCHEM_POLAR_SURFACE_AREA>
109.05000000000001

> <JCHEM_REFRACTIVITY>
146.3905

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4E,7R,9R)-6-hydroxy-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-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       7.815   4.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.516  -9.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.232   3.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.020   2.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.566  -7.116   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.673  -4.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.632   4.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.280   4.255   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.119   1.777   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.409   0.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.664   2.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.244  -0.742   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.996  -1.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.743  -7.046   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.688  -3.411   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.848   2.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.017  -5.229   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.392  -8.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.706  -2.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.499   1.275   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.789  -0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.169  -0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.624  -0.742   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.316   0.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.044   2.282   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.626   2.861   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.619  -5.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.971   1.467   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.499   1.777   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.760  -3.880   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       5.440  -0.980   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -0.121   1.275   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.496  -4.940   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       2.788   0.265   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       0.919  -8.992   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.913  -2.255   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.754   3.795   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.368   3.312   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      -2.451  -0.739   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.662  -1.321   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   27                                                            
CONECT    7   38                                                            
CONECT    8    1   26                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   20                                                       
CONECT   12   10   21                                                       
CONECT   13   19   22   39                                                  
CONECT   14   18   27                                                       
CONECT   15   19   33                                                       
CONECT   16   28   29                                                       
CONECT   17   30   33                                                       
CONECT   18    2   14   35                                                  
CONECT   19   13   15   30                                                  
CONECT   20   11   21   28                                                  
CONECT   21   12   20   31                                                  
CONECT   22   13   23   32                                                  
CONECT   23   22   34   36                                                  
CONECT   24   28   31   34   40                                             
CONECT   25   29   32   37                                                  
CONECT   26    3    4    8   28                                             
CONECT   27    5    6   14   33                                             
CONECT   28   16   20   24   26                                             
CONECT   29   16   25   34   38                                             
CONECT   30   17   19                                                       
CONECT   31   21   24                                                       
CONECT   32   22   25                                                       
CONECT   33   15   17   27                                                  
CONECT   34   23   24   29                                                  
CONECT   35   18                                                            
CONECT   36   23                                                            
CONECT   37   25                                                            
CONECT   38    7   29                                                       
CONECT   39   13                                                            
CONECT   40   24                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₃₅N₅O₄

Average Mass

517.63

Monoisotopic Mass

517.268904627

IUPAC Name

(1S,4E,7R,9R)-6-hydroxy-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)-1H-imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

Traditional Name

(1S,4E,7R,9R)-6-hydroxy-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

CAS Registry Number

Not Available

SMILES

[H]\C(C1=CN(C=N1)C(C)(C)CC(C)=O)=C1/N=C(O)[C@@]2(C[C@]3(C4=CC=CC=C4N[C@@]3([H])N2C1=O)C(C)(C)C=C)OC

InChI Identifier

InChI=1S/C29H35N5O4/c1-8-26(3,4)28-16-29(38-7)25(37)32-22(13-19-15-33(17-30-19)27(5,6)14-18(2)35)23(36)34(29)24(28)31-21-12-10-9-11-20(21)28/h8-13,15,17,24,31H,1,14,16H2,2-7H3,(H,32,37)/b22-13+/t24-,28+,29+/m0/s1

InChI Key

RULJMCDOZJZMNB-ZZXIHXDTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. 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

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
N-substituted imidazole
Piperazine
Benzenoid
Heteroaromatic compound
Pyrrolidine
Pyrrole
Azole
Tertiary carboxylic acid amide
Imidazole
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Amine
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	0.015 g/L	ALOGPS
logP	3.69	ALOGPS
logP	2.42	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.39 m³·mol⁻¹	ChemAxon
Polarizability	55.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	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

78437452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25223316

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 Roquefortine G (MMDBc0010480)

MOL for #<Metabolite:0x00007fecb2366fb8>

3D MOL for #<Metabolite:0x00007fecb2366fb8>

3D SDF for #<Metabolite:0x00007fecb2366fb8>

3D-SDF for #<Metabolite:0x00007fecb2366fb8>

PDB for #<Metabolite:0x00007fecb2366fb8>

3D PDB for #<Metabolite:0x00007fecb2366fb8>

SMILES for #<Metabolite:0x00007fecb2366fb8>

INCHI for #<Metabolite:0x00007fecb2366fb8>

Structure for #<Metabolite:0x00007fecb2366fb8>

3D Structure for #<Metabolite:0x00007fecb2366fb8>