Showing metabocard for Hopeaphenol (MMDBc0033655)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:57:39 UTC
Update Date2022-08-31 22:37:29 UTC
Metabolite IDMMDBc0033655
Metabolite Identification
Common NameHopeaphenol
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fec9c594a80>


  Mrv0541 02241223232D          

 68 79  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fec9c594a80>

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3D SDF for #<Metabolite:0x00007fec9c594a80>

  Mrv0541 02241223232D          

 68 79  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0033655

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1OC2=C3[C@H]1C1=CC(O)=CC(O)=C1[C@@H]([C@@H]([C@H]1[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@H]4[C@@H](OC5=C4C1=CC(O)=C5)C1=CC=C(O)C=C1)C3=CC(O)=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46+,51-,52+,53-,54-,55+,56+/m1/s1

> <INCHI_KEY>
YQQUILZPDYJDQJ-VHXTUJGLSA-N

> <FORMULA>
C56H42O12

> <MOLECULAR_WEIGHT>
906.9255

> <EXACT_MASS>
906.267626808

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
92.80320781949632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,9R,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
10.430361719333334

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.06939105531777

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.690628616990859

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4537973259753665

> <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

> <JCHEM_REFRACTIVITY>
253.10999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9R,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fec9c594a80>
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PDB for #<Metabolite:0x00007fec9c594a80>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.021   7.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.163   7.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.949   5.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.885   4.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.389   5.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.957   6.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.461   7.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.483   5.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.943   5.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.201   4.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.665   4.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.203   5.602   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.465   6.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.001   7.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.366   8.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.056   9.410   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.119   8.414   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.940  10.946   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.447  11.614   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.562  13.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.710  14.017   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.097  13.349   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.213  11.814   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.595  15.553   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.763   9.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.671  10.786   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.956  11.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.333  10.946   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.426   9.408   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.140   8.560   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.001  10.474   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.421  13.256   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.719   3.381   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.131   4.467   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.670   4.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.612   3.226   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.091   3.658   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.204   2.594   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.839   1.097   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.361   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.248   1.729   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.850   1.082   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.621  -0.441   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.102  -0.693   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.392   0.673   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.473   1.771   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.153   3.277   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.572   3.642   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.492   2.545   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.902   1.061   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.169   2.212   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.718  -1.522   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.203  -1.112   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.300  -2.192   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.913  -3.683   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.428  -4.093   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.331  -3.012   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.014  -4.914   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.395   0.449   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.867   3.871   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.359   5.821   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.510   7.106   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.199   8.484   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.736   8.576   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.585   7.291   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.896   5.913   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.048  10.370   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.445   5.594   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   15   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29    7   25                                                  
CONECT   31   29                                                            
CONECT   32   27                                                            
CONECT   33   11                                                            
CONECT   34    8   35   47                                                  
CONECT   35   34   36   61                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   60                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   59                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   42   47                                                  
CONECT   47   46   34   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   43   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   55                                                            
CONECT   59   39                                                            
CONECT   60   37                                                            
CONECT   61   35   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   64                                                            
CONECT   68    3                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  158    0
END

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3D PDB for #<Metabolite:0x00007fec9c594a80>
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SMILES for #<Metabolite:0x00007fec9c594a80>
OC1=CC=C(C=C1)[C@@H]1OC2=C3[C@H]1C1=CC(O)=CC(O)=C1[C@@H]([C@@H]([C@H]1[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@H]4[C@@H](OC5=C4C1=CC(O)=C5)C1=CC=C(O)C=C1)C3=CC(O)=C2)C1=CC=C(O)C=C1
Download
INCHI for #<Metabolite:0x00007fec9c594a80>
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46+,51-,52+,53-,54-,55+,56+/m1/s1
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SynonymsNot Available
Molecular FormulaC56H42O12
Average Mass906.9255
Monoisotopic Mass906.267626808
IUPAC Name(1R,8S,9R,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol
Traditional Name(1R,8S,9R,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol
CAS Registry Number17912-85-5
SMILES
OC1=CC=C(C=C1)[C@@H]1OC2=C3[C@H]1C1=CC(O)=CC(O)=C1[C@@H]([C@@H]([C@H]1[C@H](C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4[C@H]4[C@@H](OC5=C4C1=CC(O)=C5)C1=CC=C(O)C=C1)C3=CC(O)=C2)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46+,51-,52+,53-,54-,55+,56+/m1/s1
InChI KeyYQQUILZPDYJDQJ-VHXTUJGLSA-N