Np mrd loader

Showing NP-Card for Pterocarinin A (NP0047087)

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Record Information
Version2.0
Created at2022-03-17 20:34:25 UTC
Updated at2022-03-17 20:34:25 UTC
NP-MRD IDNP0047087
Secondary Accession NumbersNone
Natural Product Identification
Common NamePterocarinin A
Description Pterocarinin A is found in Cowania mexicana , Elaeagnus umbellata, Platycarya strobilacea, Pterocarya stenoptera and Rhoiptelea chiliantha.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047087 (Pterocarinin A)


  Mrv0541 02241223372D          

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M  END
Download

3D MOL for NP0047087 (Pterocarinin A)

Download
3D SDF for NP0047087 (Pterocarinin A)

  Mrv0541 02241223372D          

 76 84  0  0  0  0            999 V2000
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 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 60  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 41  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 52  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 71  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 53  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 66  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  2  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 63 64  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 74  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 75  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1COC(O)(C(O)C1O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56)33(21)60/h1-5,17-18,25,30,37-40,47-64,70H,6-7H2

> <INCHI_KEY>
LXOYSAZBVCZIGP-UHFFFAOYSA-N

> <FORMULA>
C46H36O30

> <MOLECULAR_WEIGHT>
1068.76

> <EXACT_MASS>
1068.129139812

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
94.43677336569422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
0.9966525703333335

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.671739777834942

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.232847067352651

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173381944797694

> <JCHEM_POLAR_SURFACE_AREA>
525.1000000000001

> <JCHEM_REFRACTIVITY>
240.30270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047087 (Pterocarinin A)
Download
PDB for NP0047087 (Pterocarinin A)
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  O   UNK     0       0.448   8.417   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.556   7.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.627   6.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.904   5.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.147   4.194   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.130   4.900   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.577   3.413   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.208   4.173   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.913   3.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.546   4.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.788   2.730   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.155   1.972   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.177   2.743   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.115   1.916   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.133   0.375   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.003  -0.139   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.060   0.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.190  -0.229   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.658   0.900   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.406   1.872   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.820  10.137   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.889   8.543   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.166   7.836   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.200   6.393   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.566   5.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.808   6.372   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.175   5.615   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.472   6.452   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.464   8.671   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.831   7.916   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.882  -9.876   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.438  -8.873   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.025  -8.801   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.716 -10.137   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.305  -1.494   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.550  -2.858   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.091  -2.049   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.001  -1.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.054  -2.052   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.805  -2.635   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.652  -7.486   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.361  -6.206   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.953  -6.137   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.782  -7.434   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.231  -7.401   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.303  -3.042   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.434  -5.095   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.974  -4.325   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.884  -0.848   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.126  -2.220   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.580  -2.200   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.825  -3.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.662  -4.862   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.198  -4.880   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.953  -3.515   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.404  -3.485   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.297   1.046   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.053   1.788   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.778   1.081   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.391   1.860   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.467   3.449   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.742   4.156   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.035   3.326   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.404   4.087   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.862   5.655   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -7.940  -6.126   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.612  -7.268   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.006  -6.173   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.612  -5.126   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       4.006  -4.033   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       2.795  -3.987   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.535  -2.745   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.091  -7.235   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.793  -6.134   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.186  -5.041   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       0.881  -5.049   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17   38                                                  
CONECT   17   11   16                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   60                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    2   21   23                                                  
CONECT   23   22   24   29                                                  
CONECT   24    4   23   25                                                  
CONECT   25   10   24   26                                                  
CONECT   26   25   27   30                                                  
CONECT   27    8   26   28                                                  
CONECT   28   27                                                            
CONECT   29   23                                                            
CONECT   30   26                                                            
CONECT   31   32                                                            
CONECT   32   31   33   41                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37   52                                                  
CONECT   37   36   38                                                       
CONECT   38   16   37   39                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   71                                                  
CONECT   41   32   40   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   53                                                  
CONECT   44   33   43   45                                                  
CONECT   45   44                                                            
CONECT   46   39   47                                                       
CONECT   47   42   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   36   51   53                                                  
CONECT   53   43   52   54                                                  
CONECT   54   53   55   66                                                  
CONECT   55   50   54   56                                                  
CONECT   56   55                                                            
CONECT   57   58                                                            
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   19   59   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   58   62   64                                                  
CONECT   64   63                                                            
CONECT   65   62                                                            
CONECT   66   54                                                            
CONECT   67   68                                                            
CONECT   68   67   69   74                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   40   70   72   75                                             
CONECT   72   71                                                            
CONECT   73   74                                                            
CONECT   74   68   73   75                                                  
CONECT   75   71   74   76                                                  
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END

Download
3D PDB for NP0047087 (Pterocarinin A)
Download
SMILES for NP0047087 (Pterocarinin A)
OC1COC(O)(C(O)C1O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1
Download
INCHI for NP0047087 (Pterocarinin A)
InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56)33(21)60/h1-5,17-18,25,30,37-40,47-64,70H,6-7H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC46H36O30
Average Mass1068.7600 Da
Monoisotopic Mass1068.12914 Da
IUPAC Name10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate
Traditional Name10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate
CAS Registry Number302-72-7
SMILES
OC1COC(O)(C(O)C1O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56)33(21)60/h1-5,17-18,25,30,37-40,47-64,70H,6-7H2
InChI KeyLXOYSAZBVCZIGP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cowania mexicanaPlant
Elaeagnus umbellataLOTUS Database
Platycarya strobilaceaLOTUS Database
Pterocarya stenopteraLOTUS Database
Rhoiptelea chilianthaLOTUS Database
Syzygium aromaticumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassHydrolyzable tannins  
Direct ParentHydrolyzable tannins  
Alternative Parents
Substituents
  • Hydrolyzable tannin
    • 

  • Pentacarboxylic acid or derivatives
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Isochromane
    • 

  • 2-benzopyran
    • 

  • Benzoate ester
    • 

  • Benzopyran
    • 

  • Benzenetriol
    • 

  • Pyrogallol derivative
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.28ALOGPS
logP1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)7.23ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area525.1 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity240.3 m³·mol⁻¹ChemAxon
Polarizability94.44 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007225  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14731325  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available