Np mrd loader

Showing NP-Card for Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] (NP0046164)

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Record Information
Version2.0
Created at2022-03-17 19:49:31 UTC
Updated at2022-03-17 19:49:31 UTC
NP-MRD IDNP0046164
Secondary Accession NumbersNone
Natural Product Identification
Common NameSpinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
DescriptionSpinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 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. Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] is found, on average, in the highest concentration within spinachs. Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] has also been detected, but not quantified in, green vegetables. This could make spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046164 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])


  Mrv0541 03191306252D          

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M  END
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3D MOL for NP0046164 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

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3D SDF for NP0046164 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

  Mrv0541 03191306252D          

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 55 56  1  6  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 55 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  6  0  0  0
 51 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 48 63  1  0  0  0  0
 63 64  1  6  0  0  0
 31 65  2  0  0  0  0
 26 65  1  0  0  0  0
 36 66  1  1  0  0  0
 34 66  1  0  0  0  0
 51 67  1  6  0  0  0
 52 67  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0046164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1

> <INCHI_KEY>
CRMQLXUPYMVANT-FXDLSBRASA-N

> <FORMULA>
C43H48O24

> <MOLECULAR_WEIGHT>
948.8268

> <EXACT_MASS>
948.253552464

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
91.91951425247049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.4736218149999986

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.803275146180827

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.956044827972782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311441

> <JCHEM_POLAR_SURFACE_AREA>
369.20000000000005

> <JCHEM_REFRACTIVITY>
220.85310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046164 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])
Download
PDB for NP0046164 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])
HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  O   UNK     0      -2.778  -0.068   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.778   1.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.112   2.241   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.443   1.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.777   2.241   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.110  -0.068   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.110   1.471   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.444   2.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.444   3.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.778   4.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.112   3.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.446   4.552   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.221   9.165   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.887   8.396   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.887   6.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.553   6.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.555   4.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.887   3.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.221   4.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.221   6.089   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.555   6.859   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.113   4.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.222   3.783   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.222   2.241   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.553   1.475   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.387  -5.562   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.728  -4.804   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.055  -5.586   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.742  -3.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.415  -2.482   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.074  -3.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.748  -2.458   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.407  -3.216   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.080  -2.435   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.094  -0.895   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.726  -4.732   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.053  -5.514   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.393  -4.756   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.039  -7.054   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.366  -7.836   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.698  -7.812   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.685  -9.352   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.344 -10.110   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.372  -7.030   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.385  -5.490   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.059  -4.708   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.073  -3.169   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.254  -2.387   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.240  -0.847   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.567  -0.065   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.908  -0.823   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.575  -0.799   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.750  -2.329   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.259  -2.636   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.017  -1.295   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.037  -0.142   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.271  -2.189   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.672  -1.550   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.976  -0.160   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.283   1.349   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.921  -2.363   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.262  -3.121   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.595  -3.145   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.608  -4.685   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -8.060  -4.780   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.740  -3.193   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.235  -0.041   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   24                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11    3   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24    7   23   25                                                  
CONECT   25   24   50                                                       
CONECT   26   27   65                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   65                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   66                                                  
CONECT   35   34                                                            
CONECT   36   37   45   66                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   36   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   63                                                  
CONECT   49   48   50                                                       
CONECT   50   25   49   51                                                  
CONECT   51   50   61   67                                                  
CONECT   52   53   59   67                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   59                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   55   52   60                                                  
CONECT   60   59                                                            
CONECT   61   51   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   48   64                                                  
CONECT   64   63                                                            
CONECT   65   31   26                                                       
CONECT   66   36   34                                                       
CONECT   67   51   52                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

Download
3D PDB for NP0046164 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])
Download
SMILES for NP0046164 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])
COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1
Download
INCHI for NP0046164 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1
Download
View in JSmol
Synonyms
ValueSource
(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC43H48O24
Average Mass948.8268 Da
Monoisotopic Mass948.25355 Da
IUPAC Name(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry Number147-85-3
SMILES
COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1
InChI Identifier
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1
InChI KeyCRMQLXUPYMVANT-FXDLSBRASA-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
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • Hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • O-glycosyl compound
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Styrene
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tetrahydrofuran
    • 

  • 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
logP1.03ALOGPS
logP-0.47ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.96ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area369.2 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity220.85 m³·mol⁻¹ChemAxon
Polarizability91.92 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0031426  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003504  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751171  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available