Showing metabocard for Ergophilone A (MMDBc0004800)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:38:22 UTC
Update Date2022-08-31 06:22:59 UTC
Metabolite IDMMDBc0004800
Metabolite Identification
Common NameErgophilone A
DescriptionErgophilone A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ergophilone A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71696550>


  Mrv1652305152100382D          

 71 78  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb71696550>

Download
3D SDF for #<Metabolite:0x00007fdb71696550>

  Mrv1652305152100382D          

 71 78  0  0  1  0            999 V2000
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 59 33  1  0  0  0  0
 60 45  1  0  0  0  0
 49 60  1  6  0  0  0
 61  9  1  0  0  0  0
 62 10  1  0  0  0  0
 63 11  1  0  0  0  0
 64 12  1  0  0  0  0
 26 65  1  1  0  0  0
 27 66  1  1  0  0  0
 67 29  1  0  0  0  0
 31 68  1  6  0  0  0
 35 69  1  6  0  0  0
 36 70  1  6  0  0  0
 38 71  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004800

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)C1=C(O)C=C(O)C=C1C)C(=O)[C@@]21CC2([H])C[C@]([H])([C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)[C@@]3(C)CC[C@@]4([H])C(=C23)[C@@]1([H])C=C1C[C@@]([H])(O)CC[C@]41C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H60O10/c1-25(2)26(3)9-10-27(4)36-18-29-23-50(38-20-30-19-31(51)13-15-47(30,6)35-14-16-48(36,7)43(29)42(35)38)37-22-33(11-12-40(54)55)59-24-34(37)44(56)49(8,46(50)58)60-45(57)41-28(5)17-32(52)21-39(41)53/h9-12,17,20-22,25-27,29,31,35-36,38,51-53H,13-16,18-19,23-24H2,1-8H3,(H,54,55)/b10-9+,12-11+/t26-,27+,29?,31-,35-,36+,38+,47-,48+,49-,50-/m0/s1

> <INCHI_KEY>
SJCLLYRWNLKFEU-ABUJYTIISA-N

> <FORMULA>
C50H60O10

> <MOLECULAR_WEIGHT>
821.02

> <EXACT_MASS>
820.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
91.42071288617512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(1'R,2'R,5R,5'S,7R,9'R,14'R,15'R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-14'-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5'-hydroxy-2',7,15'-trimethyl-6,8-dioxo-1,6,7,8-tetrahydrospiro[isochromene-5,10'-pentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadecane]-7',18'-dien-3-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
9.001195441333335

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.682840686472728

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.963186084130542

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3970953021544124

> <JCHEM_POLAR_SURFACE_AREA>
167.65999999999997

> <JCHEM_REFRACTIVITY>
233.61610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(1'R,2'R,5R,5'S,7R,9'R,14'R,15'R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-14'-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5'-hydroxy-2',7,15'-trimethyl-6,8-dioxo-1H-spiro[isochromene-5,10'-pentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadecane]-7',18'-dien-3-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb71696550>
Download
PDB for #<Metabolite:0x00007fdb71696550>
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      16.524  12.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.810  10.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.164  14.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.643  13.471   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.188  -0.689   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.416   8.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.659  11.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.607   2.939   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.450  12.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.270  13.009   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.512   7.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.033   7.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.480   5.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.384   9.223   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.448   6.827   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.352  10.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.564  -2.974   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.646   9.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.554   3.953   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.044   4.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.231  -2.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.022   6.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.501   7.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.129   3.953   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.077  11.557   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.897  12.546   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.823  12.481   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.536  -1.434   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.948   8.504   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.522   5.150   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.033   4.192   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.912  -3.719   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.543   6.588   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.607   4.192   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.937   7.785   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.556  10.965   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.054   5.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.012   6.109   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.203  -1.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.001   8.744   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.855  -0.640   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.458   7.546   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.427   8.744   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.639   2.995   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.827   0.900   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.565   4.671   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.969   6.588   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.873  10.181   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.118   3.234   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.533   5.869   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.065   2.995   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.940  -5.259   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.522  -0.591   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.448  10.181   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.522   8.504   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.192   1.557   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.479   1.645   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       7.193   3.971   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.097   5.150   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.146   1.694   0.000  0.00  0.00           O+0
HETATM   61  H   UNK     0      12.183  10.502   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.537  14.525   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.958   9.223   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      16.586   6.109   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.717  13.536   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.090  13.998   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.980   7.306   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.586   2.755   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.490   6.348   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.334  11.902   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.449   6.662   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   47                                                            
CONECT    7   48                                                            
CONECT    8   49                                                            
CONECT    9   10   26   61                                                  
CONECT   10    9   27   62                                                  
CONECT   11   12   33   63                                                  
CONECT   12   11   40   64                                                  
CONECT   13   15   31                                                       
CONECT   14   16   35                                                       
CONECT   15   13   47                                                       
CONECT   16   14   48                                                       
CONECT   17   28   32                                                       
CONECT   18   29   36                                                       
CONECT   19   30   31                                                       
CONECT   20   30   38                                                       
CONECT   21   32   39                                                       
CONECT   22   33   37                                                       
CONECT   23   29   50                                                       
CONECT   24   34   59                                                       
CONECT   25    1    2   26                                                  
CONECT   26    3    9   25   65                                             
CONECT   27    4   10   36   66                                             
CONECT   28    5   17   41                                                  
CONECT   29   18   23   43   67                                             
CONECT   30   19   20   47                                                  
CONECT   31   13   19   51   68                                             
CONECT   32   17   21   52                                                  
CONECT   33   11   22   59                                                  
CONECT   34   24   37   44                                                  
CONECT   35   14   42   47   69                                             
CONECT   36   18   27   48   70                                             
CONECT   37   22   34   50                                                  
CONECT   38   20   42   50   71                                             
CONECT   39   21   41   53                                                  
CONECT   40   12   54   55                                                  
CONECT   41   28   39   45                                                  
CONECT   42   35   38   43                                                  
CONECT   43   29   42   48                                                  
CONECT   44   34   49   56                                                  
CONECT   45   41   57   60                                                  
CONECT   46   49   50   58                                                  
CONECT   47    6   15   30   35                                             
CONECT   48    7   16   36   43                                             
CONECT   49    8   44   46   60                                             
CONECT   50   23   37   38   46                                             
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   39                                                            
CONECT   54   40                                                            
CONECT   55   40                                                            
CONECT   56   44                                                            
CONECT   57   45                                                            
CONECT   58   46                                                            
CONECT   59   24   33                                                       
CONECT   60   45   49                                                       
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   38                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  156    0
END

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3D PDB for #<Metabolite:0x00007fdb71696550>
Download
SMILES for #<Metabolite:0x00007fdb71696550>
[H]\C(=C(\[H])C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)C1=C(O)C=C(O)C=C1C)C(=O)[C@@]21CC2([H])C[C@]([H])([C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)[C@@]3(C)CC[C@@]4([H])C(=C23)[C@@]1([H])C=C1C[C@@]([H])(O)CC[C@]41C)C(O)=O
Download
INCHI for #<Metabolite:0x00007fdb71696550>
InChI=1S/C50H60O10/c1-25(2)26(3)9-10-27(4)36-18-29-23-50(38-20-30-19-31(51)13-15-47(30,6)35-14-16-48(36,7)43(29)42(35)38)37-22-33(11-12-40(54)55)59-24-34(37)44(56)49(8,46(50)58)60-45(57)41-28(5)17-32(52)21-39(41)53/h9-12,17,20-22,25-27,29,31,35-36,38,51-53H,13-16,18-19,23-24H2,1-8H3,(H,54,55)/b10-9+,12-11+/t26-,27+,29?,31-,35-,36+,38+,47-,48+,49-,50-/m0/s1
Download
SynonymsNot Available
Molecular FormulaC50H60O10
Average Mass821.02
Monoisotopic Mass820.418648132
IUPAC Name(2E)-3-[(1'R,2'R,5R,5'S,7R,9'R,14'R,15'R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-14'-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5'-hydroxy-2',7,15'-trimethyl-6,8-dioxo-1,6,7,8-tetrahydrospiro[isochromene-5,10'-pentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadecane]-7',18'-dien-3-yl]prop-2-enoic acid
Traditional Name(2E)-3-[(1'R,2'R,5R,5'S,7R,9'R,14'R,15'R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-14'-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5'-hydroxy-2',7,15'-trimethyl-6,8-dioxo-1H-spiro[isochromene-5,10'-pentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadecane]-7',18'-dien-3-yl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)C1=C(O)C=C(O)C=C1C)C(=O)[C@@]21CC2([H])C[C@]([H])([C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)[C@@]3(C)CC[C@@]4([H])C(=C23)[C@@]1([H])C=C1C[C@@]([H])(O)CC[C@]41C)C(O)=O
InChI Identifier
InChI=1S/C50H60O10/c1-25(2)26(3)9-10-27(4)36-18-29-23-50(38-20-30-19-31(51)13-15-47(30,6)35-14-16-48(36,7)43(29)42(35)38)37-22-33(11-12-40(54)55)59-24-34(37)44(56)49(8,46(50)58)60-45(57)41-28(5)17-32(52)21-39(41)53/h9-12,17,20-22,25-27,29,31,35-36,38,51-53H,13-16,18-19,23-24H2,1-8H3,(H,54,55)/b10-9+,12-11+/t26-,27+,29?,31-,35-,36+,38+,47-,48+,49-,50-/m0/s1
InChI KeySJCLLYRWNLKFEU-ABUJYTIISA-N