MiMeDB: Showing metabocard for Isoaurasperone F (MMDBc0004301)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:20:41 UTC

Update Date

2022-08-31 06:22:14 UTC

Metabolite ID

MMDBc0004301

Metabolite Identification

Common Name

Isoaurasperone F

Description

Aurasperone F belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review a small amount of articles have been published on Aurasperone F.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100202D          

 42 47  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    4.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  2  0  0  0  0
 20  8  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  2  0  0  0  0
 25 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 22  1  0  0  0  0
 28 26  2  0  0  0  0
 29 21  2  0  0  0  0
 29 25  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 31  2  1  0  0  0  0
 31 11  1  0  0  0  0
 32 16  2  0  0  0  0
 33 17  1  0  0  0  0
 34 18  2  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 31  1  0  0  0  0
 38  3  1  0  0  0  0
 38 14  1  0  0  0  0
 39  4  1  0  0  0  0
 39 19  1  0  0  0  0
 40  5  1  0  0  0  0
 40 29  1  0  0  0  0
 41 12  1  0  0  0  0
 41 30  1  0  0  0  0
 42 20  1  0  0  0  0
 42 31  1  0  0  0  0
M  END


  Mrv1652305152100202D          

 42 47  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    4.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  2  0  0  0  0
 20  8  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  2  0  0  0  0
 25 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 22  1  0  0  0  0
 28 26  2  0  0  0  0
 29 21  2  0  0  0  0
 29 25  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 31  2  1  0  0  0  0
 31 11  1  0  0  0  0
 32 16  2  0  0  0  0
 33 17  1  0  0  0  0
 34 18  2  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 31  1  0  0  0  0
 38  3  1  0  0  0  0
 38 14  1  0  0  0  0
 39  4  1  0  0  0  0
 39 19  1  0  0  0  0
 40  5  1  0  0  0  0
 40 29  1  0  0  0  0
 41 12  1  0  0  0  0
 41 30  1  0  0  0  0
 42 20  1  0  0  0  0
 42 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004301

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(O)C=C3C=C4OC(C)(O)CC(=O)C4=C(O)C3=C2OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H26O11/c1-12-6-16(32)26-28(36)22-15(9-14(38-3)10-19(22)39-4)23(30(26)41-12)25-17(33)7-13-8-20-24(18(34)11-31(2,37)42-20)27(35)21(13)29(25)40-5/h6-10,33,35-37H,11H2,1-5H3

> <INCHI_KEY>
COAWIYTXRNAXHF-UHFFFAOYSA-N

> <FORMULA>
C31H26O11

> <MOLECULAR_WEIGHT>
574.538

> <EXACT_MASS>
574.147511657

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.41237102071045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8-trihydroxy-7-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6-methoxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.636179178666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.945961089761677

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.632340028591725

> <JCHEM_PKA_STRONGEST_BASIC>
-4.158619653357573

> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998

> <JCHEM_REFRACTIVITY>
151.53409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,8-trihydroxy-7-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-6-methoxy-2-methyl-3H-naphtho[2,3-b]pyran-4-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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.326   8.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.346   8.110   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   31                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   12   16                                                       
CONECT    7   13   17                                                       
CONECT    8   13   20                                                       
CONECT    9   14   15                                                       
CONECT   10   14   19                                                       
CONECT   11   18   31                                                       
CONECT   12    1    6   41                                                  
CONECT   13    7    8   21                                                  
CONECT   14    9   10   38                                                  
CONECT   15    9   22   23                                                  
CONECT   16    6   26   32                                                  
CONECT   17    7   25   33                                                  
CONECT   18   11   24   34                                                  
CONECT   19   10   22   39                                                  
CONECT   20    8   24   42                                                  
CONECT   21   13   27   29                                                  
CONECT   22   15   19   28                                                  
CONECT   23   15   25   30                                                  
CONECT   24   18   20   27                                                  
CONECT   25   17   23   29                                                  
CONECT   26   16   28   30                                                  
CONECT   27   21   24   35                                                  
CONECT   28   22   26   36                                                  
CONECT   29   21   25   40                                                  
CONECT   30   23   26   41                                                  
CONECT   31    2   11   37   42                                             
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   31                                                            
CONECT   38    3   14                                                       
CONECT   39    4   19                                                       
CONECT   40    5   29                                                       
CONECT   41   12   30                                                       
CONECT   42   20   31                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₂₆O₁₁

Average Mass

574.538

Monoisotopic Mass

574.147511657

IUPAC Name

2,5,8-trihydroxy-7-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6-methoxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one

Traditional Name

2,5,8-trihydroxy-7-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-6-methoxy-2-methyl-3H-naphtho[2,3-b]pyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(O)C=C3C=C4OC(C)(O)CC(=O)C4=C(O)C3=C2OC)C(OC)=C1

InChI Identifier

InChI=1S/C31H26O11/c1-12-6-16(32)26-28(36)22-15(9-14(38-3)10-19(22)39-4)23(30(26)41-12)25-17(33)7-13-8-20-24(18(34)11-31(2,37)42-20)27(35)21(13)29(25)40-5/h6-10,33,35-37H,11H2,1-5H3

InChI Key

COAWIYTXRNAXHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Benzochromone
1-naphthol
2-naphthol
Chromone
Naphthalene
1-benzopyran
Benzopyran
Chromane
Aryl ketone
Aryl alkyl ketone
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ketone
Hemiacetal
Ether
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	0.015 g/L	ALOGPS
logP	3.64	ALOGPS
logP	4.64	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.53 m³·mol⁻¹	ChemAxon
Polarizability	58.41 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	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)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

34504612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60158905

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 Isoaurasperone F (MMDBc0004301)

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