MiMeDB: Showing metabocard for Mangrovamide E (MMDBc0022890)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 12:57:23 UTC

Update Date

2022-08-31 06:47:56 UTC

Metabolite ID

MMDBc0022890

Metabolite Identification

Common Name

Mangrovamide E

Description

Mangrovamide E belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Mangrovamide E is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152114572D          

 39 45  0  0  1  0            999 V2000
   -1.2647   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9299   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -0.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2434    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6718    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1213   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.6852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6164    0.9656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4074    0.2135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7551    1.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -0.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    2.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -0.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 14  1  1  6  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 18  1  0  0  0  0
 26  9  1  0  0  0  0
 26 11  1  0  0  0  0
 26 22  1  0  0  0  0
 27 13  1  6  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 13  1  6  0  0  0
 28 18  1  0  0  0  0
 28 23  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30  6  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  1  0  0  0  0
 31 12  1  0  0  0  0
 31 23  1  0  0  0  0
 26 31  1  1  0  0  0
 32 16  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 24  1  0  0  0  0
 14 37  1  1  0  0  0
 18 38  1  6  0  0  0
 23 39  1  1  0  0  0
M  END


  Mrv1652305152114572D          

 39 45  0  0  1  0            999 V2000
   -1.2647   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9299   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -0.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2434    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6718    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1213   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.6852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6164    0.9656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4074    0.2135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7551    1.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -0.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    2.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -0.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 14  1  1  6  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 18  1  0  0  0  0
 26  9  1  0  0  0  0
 26 11  1  0  0  0  0
 26 22  1  0  0  0  0
 27 13  1  6  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 13  1  6  0  0  0
 28 18  1  0  0  0  0
 28 23  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30  6  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  1  0  0  0  0
 31 12  1  0  0  0  0
 31 23  1  0  0  0  0
 26 31  1  1  0  0  0
 32 16  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 24  1  0  0  0  0
 14 37  1  1  0  0  0
 18 38  1  6  0  0  0
 23 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0022890

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)CN2[C@@]([H])(O)[C@]34C[C@@]5(C(O)=NC6=C5C=CC5=C6C(=O)CC(C)(C)O5)C(C)(C)[C@]3([H])C[C@@]2(C1)C(=O)N4C

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O5/c1-14-9-26-11-18-25(4,5)27(13-28(18,30(6)22(26)34)23(35)31(26)12-14)15-7-8-17-19(20(15)29-21(27)33)16(32)10-24(2,3)36-17/h7-8,14,18,23,35H,9-13H2,1-6H3,(H,29,33)/t14-,18+,23+,26+,27-,28+/m1/s1

> <INCHI_KEY>
BZDSGPYPWVHLIA-CFFPQQHXSA-N

> <FORMULA>
C28H35N3O5

> <MOLECULAR_WEIGHT>
493.604

> <EXACT_MASS>
493.257671239

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.058837203441364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,3R,3'S,7'S,8'S,11'R)-2,8'-dihydroxy-4',4',7,7,11',14'-hexamethyl-8,9-dihydro-7H-9',14'-diazaspiro[pyrano[2,3-g]indole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,13'-dione

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
0.3180054193647393

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.755147448266932

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255453945808029

> <JCHEM_PKA_STRONGEST_BASIC>
6.98880555341645

> <JCHEM_POLAR_SURFACE_AREA>
102.67000000000002

> <JCHEM_REFRACTIVITY>
134.41189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3R,3'S,7'S,8'S,11'R)-2,8'-dihydroxy-4',4',7,7,11',14'-hexamethyl-8H-9',14'-diazaspiro[pyrano[2,3-g]indole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,13'-dione

> <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      -2.361  -0.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.802  -0.296   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.857  -2.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.625   4.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.624   3.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.181  -1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.960  -0.738   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.313  -1.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.261   1.196   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.254   0.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.450   2.610   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.383  -1.182   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.082   0.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.875  -0.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.921   0.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.901   1.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.627  -0.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.080   2.049   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.587   0.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.235   1.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.341   3.225   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.776   1.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.408  -0.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.293  -0.602   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.511   2.761   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.339   1.279   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.751   1.802   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.494   0.398   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.876   3.103   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       3.051   0.144   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       1.763  -0.376   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      11.862   3.213   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.537   4.538   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.650   2.792   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.834  -2.415   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.980  -1.406   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.161  -1.762   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.523   3.523   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.917  -1.243   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   25                                                            
CONECT    6   30                                                            
CONECT    7    8   15                                                       
CONECT    8    7   17                                                       
CONECT    9   14   26                                                       
CONECT   10   16   24                                                       
CONECT   11   18   26                                                       
CONECT   12   14   31                                                       
CONECT   13   27   28                                                       
CONECT   14    1    9   12   37                                             
CONECT   15    7   20   27                                                  
CONECT   16   10   19   32                                                  
CONECT   17    8   19   36                                                  
CONECT   18   11   25   28   38                                             
CONECT   19   16   17   20                                                  
CONECT   20   15   19   29                                                  
CONECT   21   27   29   33                                                  
CONECT   22   26   30   34                                                  
CONECT   23   28   31   35   39                                             
CONECT   24    2    3   10   36                                             
CONECT   25    4    5   18   27                                             
CONECT   26    9   11   22   31                                             
CONECT   27   13   15   21   25                                             
CONECT   28   13   18   23   30                                             
CONECT   29   20   21                                                       
CONECT   30    6   22   28                                                  
CONECT   31   12   23   26                                                  
CONECT   32   16                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   17   24                                                       
CONECT   37   14                                                            
CONECT   38   18                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₃₅N₃O₅

Average Mass

493.604

Monoisotopic Mass

493.257671239

IUPAC Name

(1'S,3R,3'S,7'S,8'S,11'R)-2,8'-dihydroxy-4',4',7,7,11',14'-hexamethyl-8,9-dihydro-7H-9',14'-diazaspiro[pyrano[2,3-g]indole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,13'-dione

Traditional Name

(1'S,3R,3'S,7'S,8'S,11'R)-2,8'-dihydroxy-4',4',7,7,11',14'-hexamethyl-8H-9',14'-diazaspiro[pyrano[2,3-g]indole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,13'-dione

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)CN2[C@@]([H])(O)[C@]34C[C@@]5(C(O)=NC6=C5C=CC5=C6C(=O)CC(C)(C)O5)C(C)(C)[C@]3([H])C[C@@]2(C1)C(=O)N4C

InChI Identifier

InChI=1S/C28H35N3O5/c1-14-9-26-11-18-25(4,5)27(13-28(18,30(6)22(26)34)23(35)31(26)12-14)15-7-8-17-19(20(15)29-21(27)33)16(32)10-24(2,3)36-17/h7-8,14,18,23,35H,9-13H2,1-6H3,(H,29,33)/t14-,18+,23+,26+,27-,28+/m1/s1

InChI Key

BZDSGPYPWVHLIA-CFFPQQHXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Chromone
3-alkylindole
Azaspirodecane
Alpha-amino acid or derivatives
Indolizidine
Indole or derivatives
Aryl alkyl ketone
Aryl ketone
N-alkylpiperazine
N-methylpiperazine
Piperidinone
Delta-lactam
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Piperidine
Piperazine
1,4-diazinane
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Ketone
Hemiaminal
Carboxamide group
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.098 g/L	ALOGPS
logP	2.24	ALOGPS
logP	0.32	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	6.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.41 m³·mol⁻¹	ChemAxon
Polarizability	54.06 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590237

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 Mangrovamide E (MMDBc0022890)

MOL for #<Metabolite:0x00007f46c7542d00>

3D MOL for #<Metabolite:0x00007f46c7542d00>

3D SDF for #<Metabolite:0x00007f46c7542d00>

3D-SDF for #<Metabolite:0x00007f46c7542d00>

PDB for #<Metabolite:0x00007f46c7542d00>

3D PDB for #<Metabolite:0x00007f46c7542d00>

SMILES for #<Metabolite:0x00007f46c7542d00>

INCHI for #<Metabolite:0x00007f46c7542d00>

Structure for #<Metabolite:0x00007f46c7542d00>

3D Structure for #<Metabolite:0x00007f46c7542d00>