Showing metabocard for Ergophilone B (MMDBc0019988)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:58:54 UTC
Update Date2022-08-31 06:46:18 UTC
Metabolite IDMMDBc0019988
Metabolite Identification
Common NameErgophilone B
DescriptionErgophilone B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Ergophilone B.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb5910e960>


  Mrv1652305152111582D          

 70 77  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb5910e960>

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3D SDF for #<Metabolite:0x00007fdb5910e960>

  Mrv1652305152111582D          

 70 77  0  0  1  0            999 V2000
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 49 59  1  1  0  0  0
 60  9  1  0  0  0  0
 61 10  1  0  0  0  0
 24 62  1  1  0  0  0
 25 63  1  6  0  0  0
 29 64  1  1  0  0  0
 31 65  1  6  0  0  0
 32 66  1  6  0  0  0
 34 67  1  1  0  0  0
 35 68  1  1  0  0  0
 41 69  1  6  0  0  0
 42 70  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019988

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])C[C@@]2([H])C3=C4[C@]([H])(CC[C@]13C)[C@@]1(C)CC[C@]([H])(O)CC1=C[C@@]4([H])[C@@]([H])(C1=CC3=CC(=O)[C@@](C)(OC(=O)C4=C(O)C=C(O)C=C4C)C(=O)C3=CO1)[C@]2([H])C(O)=O)[C@]([H])(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H58O10/c1-23(2)24(3)9-10-25(4)35-21-32-42(45(55)56)41(31-19-28-18-29(50)11-13-47(28,6)34-12-14-48(35,7)43(32)40(31)34)37-16-27-17-38(53)49(8,44(54)33(27)22-58-37)59-46(57)39-26(5)15-30(51)20-36(39)52/h9-10,15-17,19-20,22-25,29,31-32,34-35,41-42,50-52H,11-14,18,21H2,1-8H3,(H,55,56)/b10-9+/t24-,25+,29-,31+,32+,34-,35+,41-,42+,47-,48+,49+/m0/s1

> <INCHI_KEY>
ODAAVVLSJCNFIV-RDQDZTDASA-N

> <FORMULA>
C49H58O10

> <MOLECULAR_WEIGHT>
806.993

> <EXACT_MASS>
806.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
89.0902050587566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-7,18-diene-11-carboxylic acid

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
8.427671082333333

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.682551364378433

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2390835045276525

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397192186013779

> <JCHEM_POLAR_SURFACE_AREA>
167.65999999999994

> <JCHEM_REFRACTIVITY>
228.27020000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxoisochromen-3-yl]-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-7,18-diene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb5910e960>
Download
PDB for #<Metabolite:0x00007fdb5910e960>
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      -4.318   0.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.563   2.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.998  -1.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.809   4.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.406 -14.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.518   2.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.683   3.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.697 -10.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.243   0.569   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.054   2.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.528   1.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.012   2.827   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.023   2.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.507   3.152   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.741 -13.912   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.864  -4.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.841  -5.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.966  -0.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.427  -1.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.496 -11.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.506   0.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.796  -6.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.861   1.085   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.701   0.071   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.511   2.578   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.103 -13.194   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.335  -5.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.461  -0.430   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.000   0.386   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.437 -13.092   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.921  -1.247   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.911  -0.597   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.302  -6.786   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.484   1.361   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.671   1.565   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.858 -10.835   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.359  -3.854   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.312  -7.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.161 -11.655   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.450   0.219   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.887  -2.388   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.382  -2.063   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.944   0.544   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.773  -8.252   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.348  -3.204   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.523 -10.936   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.989   1.036   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.473   2.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.278  -8.577   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.505   0.062   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.076 -13.811   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.916  -9.296   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      11.818  -7.760   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.739  -9.393   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.819  -4.670   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.843  -2.880   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.827 -11.756   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.325  -4.995   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.582  -9.397   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0       0.916  -0.444   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.106   3.093   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.541  -0.942   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.352   3.591   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.471  -1.080   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.416  -0.922   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.763  -1.624   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.955  -0.105   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.034   3.061   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.853  -3.529   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.904  -2.496   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   47                                                            
CONECT    7   48                                                            
CONECT    8   49                                                            
CONECT    9   10   24   60                                                  
CONECT   10    9   25   61                                                  
CONECT   11   13   29                                                       
CONECT   12   14   34                                                       
CONECT   13   11   47                                                       
CONECT   14   12   48                                                       
CONECT   15   26   30                                                       
CONECT   16   27   37                                                       
CONECT   17   27   38                                                       
CONECT   18   28   29                                                       
CONECT   19   28   31                                                       
CONECT   20   30   36                                                       
CONECT   21   32   35                                                       
CONECT   22   33   58                                                       
CONECT   23    1    2   24                                                  
CONECT   24    3    9   23   62                                             
CONECT   25    4   10   35   63                                             
CONECT   26    5   15   39                                                  
CONECT   27   16   17   33                                                  
CONECT   28   18   19   47                                                  
CONECT   29   11   18   50   64                                             
CONECT   30   15   20   51                                                  
CONECT   31   19   40   41   65                                             
CONECT   32   21   42   43   66                                             
CONECT   33   22   27   44                                                  
CONECT   34   12   40   47   67                                             
CONECT   35   21   25   48   68                                             
CONECT   36   20   39   52                                                  
CONECT   37   16   41   58                                                  
CONECT   38   17   49   53                                                  
CONECT   39   26   36   46                                                  
CONECT   40   31   34   43                                                  
CONECT   41   31   37   42   69                                             
CONECT   42   32   41   45   70                                             
CONECT   43   32   40   48                                                  
CONECT   44   33   49   54                                                  
CONECT   45   42   55   56                                                  
CONECT   46   39   57   59                                                  
CONECT   47    6   13   28   34                                             
CONECT   48    7   14   35   43                                             
CONECT   49    8   38   44   59                                             
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   36                                                            
CONECT   53   38                                                            
CONECT   54   44                                                            
CONECT   55   45                                                            
CONECT   56   45                                                            
CONECT   57   46                                                            
CONECT   58   22   37                                                       
CONECT   59   46   49                                                       
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END

Download
3D PDB for #<Metabolite:0x00007fdb5910e960>
Download
SMILES for #<Metabolite:0x00007fdb5910e960>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])C[C@@]2([H])C3=C4[C@]([H])(CC[C@]13C)[C@@]1(C)CC[C@]([H])(O)CC1=C[C@@]4([H])[C@@]([H])(C1=CC3=CC(=O)[C@@](C)(OC(=O)C4=C(O)C=C(O)C=C4C)C(=O)C3=CO1)[C@]2([H])C(O)=O)[C@]([H])(C)C(C)C
Download
INCHI for #<Metabolite:0x00007fdb5910e960>
InChI=1S/C49H58O10/c1-23(2)24(3)9-10-25(4)35-21-32-42(45(55)56)41(31-19-28-18-29(50)11-13-47(28,6)34-12-14-48(35,7)43(32)40(31)34)37-16-27-17-38(53)49(8,44(54)33(27)22-58-37)59-46(57)39-26(5)15-30(51)20-36(39)52/h9-10,15-17,19-20,22-25,29,31-32,34-35,41-42,50-52H,11-14,18,21H2,1-8H3,(H,55,56)/b10-9+/t24-,25+,29-,31+,32+,34-,35+,41-,42+,47-,48+,49+/m0/s1
Download
SynonymsNot Available
Molecular FormulaC49H58O10
Average Mass806.993
Monoisotopic Mass806.402998068
IUPAC Name(1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-7,18-diene-11-carboxylic acid
Traditional Name(1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxoisochromen-3-yl]-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-7,18-diene-11-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])C[C@@]2([H])C3=C4[C@]([H])(CC[C@]13C)[C@@]1(C)CC[C@]([H])(O)CC1=C[C@@]4([H])[C@@]([H])(C1=CC3=CC(=O)[C@@](C)(OC(=O)C4=C(O)C=C(O)C=C4C)C(=O)C3=CO1)[C@]2([H])C(O)=O)[C@]([H])(C)C(C)C
InChI Identifier
InChI=1S/C49H58O10/c1-23(2)24(3)9-10-25(4)35-21-32-42(45(55)56)41(31-19-28-18-29(50)11-13-47(28,6)34-12-14-48(35,7)43(32)40(31)34)37-16-27-17-38(53)49(8,44(54)33(27)22-58-37)59-46(57)39-26(5)15-30(51)20-36(39)52/h9-10,15-17,19-20,22-25,29,31-32,34-35,41-42,50-52H,11-14,18,21H2,1-8H3,(H,55,56)/b10-9+/t24-,25+,29-,31+,32+,34-,35+,41-,42+,47-,48+,49+/m0/s1
InChI KeyODAAVVLSJCNFIV-RDQDZTDASA-N