Np mrd loader

Showing NP-Card for Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) (NP0047286)

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Record Information
Version2.0
Created at2022-03-17 20:37:39 UTC
Updated at2022-03-17 20:37:40 UTC
NP-MRD IDNP0047286
Secondary Accession NumbersNone
Natural Product Identification
Common NamePatuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside])
DescriptionPatuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) is found, on average, in the highest concentration within spinachs. Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) has also been detected, but not quantified in, green vegetables. This could make patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047286 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))


  Mrv0541 02241221522D          

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M  END
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3D MOL for NP0047286 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

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3D SDF for NP0047286 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))

  Mrv0541 02241221522D          

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 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 48 56  1  0  0  0  0
 47 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 59 63  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  1  0  0  0
 62 65  1  6  0  0  0
 61 66  1  1  0  0  0
 61 67  1  6  0  0  0
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1

> <INCHI_KEY>
VSMDAOFJZBLZOB-JFGFUAGISA-N

> <FORMULA>
C43H48O25

> <MOLECULAR_WEIGHT>
964.8262

> <EXACT_MASS>
964.248467086

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
93.09042896157344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.777187136666667

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.511280214592334

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.949918718087245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.693721592052258

> <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

> <JCHEM_REFRACTIVITY>
222.83400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047286 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))
Download
PDB for NP0047286 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))
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      -7.260   2.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.594   1.265   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.594  -0.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.260  -1.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.926  -0.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.926   1.265   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.593   2.035   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.593  -1.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.259  -0.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.259   1.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.925   2.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.592   1.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.742   2.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.742   3.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.592   4.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.925   3.575   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.927   2.035   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.927  -1.045   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.927  -2.585   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.260  -2.585   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.593  -2.585   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.592   5.885   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.076   4.345   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.259  -3.355   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.259  -4.895   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.925  -5.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.592  -4.895   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.592  -3.355   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.925  -2.585   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.925  -1.045   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.593  -5.665   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.925  -7.205   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.742  -5.665   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.593  -7.205   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.260  -7.205   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.594  -7.975   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.594  -9.515   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.260 -10.285   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.926  -9.515   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.926  -7.975   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.927  -7.205   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.927 -10.285   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.260 -11.825   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.261  -7.975   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.593 -14.905   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.259 -15.675   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.259 -17.215   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.593 -17.985   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.926 -17.215   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.926 -15.675   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.593 -13.365   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.259 -12.595   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.259 -11.055   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.593 -10.285   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.925 -10.285   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.593 -19.525   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.925 -17.985   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.925 -19.525   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.426  -3.156   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.718  -2.317   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.319  -0.829   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.782  -0.749   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.230  -2.186   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.742  -2.585   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.943   0.543   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.288   0.367   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.693   0.577   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.810   0.127   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   21                                                  
CONECT    9    8   10   30                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   11   15                                                       
CONECT   17    2                                                            
CONECT   18    3   19                                                       
CONECT   19   18                                                            
CONECT   20    4                                                            
CONECT   21    8                                                            
CONECT   22   15                                                            
CONECT   23   14                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   64                                                  
CONECT   29   24   28   30                                                  
CONECT   30    9   29                                                       
CONECT   31   25   34                                                       
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   31   40                                                       
CONECT   35   36   40                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   54                                                  
CONECT   40   34   35   39                                                  
CONECT   41   36   44                                                       
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44   41                                                            
CONECT   45   46   50   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   45   49                                                       
CONECT   51   45   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   39   53                                                       
CONECT   55   53                                                            
CONECT   56   48                                                            
CONECT   57   47   58                                                       
CONECT   58   57                                                            
CONECT   59   60   63                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66   67                                             
CONECT   62   61   63   65                                                  
CONECT   63   59   62   64                                                  
CONECT   64   28   63                                                       
CONECT   65   62                                                            
CONECT   66   61   68                                                       
CONECT   67   61                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

Download
3D PDB for NP0047286 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))
Download
SMILES for NP0047286 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1
Download
INCHI for NP0047286 (Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]))
InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
3-[[O-D-Apio-beta-D-furanosyl-(1->2)-O-[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-oneHMDB
Patuletin 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside]HMDB
Patuletin 3-O-(2''-feruloylglucosyl)(1->6)-[apiosyl(1->2)]-glucosideHMDB
Patuletin 3-O-beta-D-(2''-feruloylglucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranosideHMDB
Quercetagetin 6-methyl ether 3-(2''-feruloylglucosyl)-(1->6)-[apiosyl-(1->2)-glucoside]HMDB
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC43H48O25
Average Mass964.8262 Da
Monoisotopic Mass964.24847 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry Number195206-61-2
SMILES
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1
InChI Identifier
InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3/b8-4+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1
InChI KeyVSMDAOFJZBLZOB-JFGFUAGISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Spinacia oleraceaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 6-methoxyflavonoid-skeleton
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Styrene
    • 

  • Catechol
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Tetrahydrofuran
    • 

  • Enoate ester
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1ALOGPS
logP-0.78ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.95ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area389.43 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity222.83 m³·mol⁻¹ChemAxon
Polarizability93.09 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0031585  
DrugBank IDNot Available
Phenol Explorer Compound ID358  
FoodDB IDFDB008211  
KNApSAcK IDC00013948  
Chemspider ID30776909  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101714006  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available