NP-MRD: Showing NP-Card for (-)-Senburiside III (NP0071842)

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Record Information

Version

2.0

Created at

2022-04-28 17:12:13 UTC

Updated at

2022-04-28 17:12:13 UTC

NP-MRD ID

NP0071842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Senburiside III

Description

(1S,4aS,6R,7R,7aR)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7-methyl-6-[3-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 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. (-)-Senburiside III is found in Swertia franchetiana. Based on a literature review very few articles have been published on (1S,4aS,6R,7R,7aR)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7-methyl-6-[3-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219122D          

 70 76  0  0  1  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  6  1  0  0  0  0
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  3 67  1  1  0  0  0
 67 68  1  0  0  0  0
  2 69  1  6  0  0  0
  1 70  1  1  0  0  0
M  END

     RDKit          3D

122128  0  0  0  0  0  0  0  0999 V2000
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  -13.7374   -1.0625   -4.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219122D          

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 67 68  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0071842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O[C@@H]3OC=C([C@H]4C[C@@H](OC(=O)C5=CC(OC(=O)C6=CC=CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=C6)=CC=C5)[C@H](C)[C@H]34)C(O)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H52O23/c1-20-28(66-44(60)23-7-4-8-24(14-23)64-43(59)22-6-5-9-25(15-22)65-46-40(56)38(54)36(52)31(17-48)67-46)16-26-27(42(57)58)19-63-45(34(20)26)70-47-41(39(55)37(53)32(18-49)68-47)69-33(50)11-10-21-12-29(61-2)35(51)30(13-21)62-3/h4-15,19-20,26,28,31-32,34,36-41,45-49,51-56H,16-18H2,1-3H3,(H,57,58)/b11-10+/t20-,26+,28+,31+,32+,34-,36+,37+,38-,39-,40+,41+,45-,46+,47-/m0/s1

> <INCHI_KEY>
QYVHVDVEGZMKQW-FPLYSELCSA-N

> <FORMULA>
C47H52O23

> <MOLECULAR_WEIGHT>
984.91

> <EXACT_MASS>
984.289937934

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
96.64776232896145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6R,7R,7aR)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7-methyl-6-[3-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.783711857666666

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.287994909635051

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9721846889468715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923436946117

> <JCHEM_POLAR_SURFACE_AREA>
342.65000000000003

> <JCHEM_REFRACTIVITY>
232.9305

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6R,7R,7aR)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7-methyl-6-[3-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.910   0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.910  -1.897   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.530  -1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.530   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.300  -3.231   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.840  -3.231   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.610  -1.897   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.610  -4.565   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.840  -5.898   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.610  -7.232   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.150  -7.232   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.920  -5.898   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.150  -4.565   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -15.460  -5.898   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -16.230  -7.232   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -15.460  -8.566   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -16.230  -9.899   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -17.770  -9.899   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -18.540  -8.566   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -17.770  -7.232   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -18.540  -5.898   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -20.080  -8.566   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -18.540 -11.233   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -15.460 -11.233   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -16.230 -12.567   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   70                                                  
CONECT    2    1    3   69                                                  
CONECT    3    2    4   67                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   25   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   42   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58   66                                                       
CONECT   66   65                                                            
CONECT   67    3   68                                                       
CONECT   68   67                                                            
CONECT   69    2                                                            
CONECT   70    1                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,6R,7R,7ar)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7-methyl-6-[3-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₄₇H₅₂O₂₃

Average Mass

984.9100 Da

Monoisotopic Mass

984.28994 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O[C@@H]3OC=C([C@H]4C[C@@H](OC(=O)C5=CC(OC(=O)C6=CC=CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=C6)=CC=C5)[C@H](C)[C@H]34)C(O)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C47H52O23/c1-20-28(66-44(60)23-7-4-8-24(14-23)64-43(59)22-6-5-9-25(15-22)65-46-40(56)38(54)36(52)31(17-48)67-46)16-26-27(42(57)58)19-63-45(34(20)26)70-47-41(39(55)37(53)32(18-49)68-47)69-33(50)11-10-21-12-29(61-2)35(51)30(13-21)62-3/h4-15,19-20,26,28,31-32,34,36-41,45-49,51-56H,16-18H2,1-3H3,(H,57,58)/b11-10+/t20-,26+,28+,31+,32+,34-,36+,37+,38-,39-,40+,41+,45-,46+,47-/m0/s1

InChI Key

QYVHVDVEGZMKQW-FPLYSELCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Swertia franchetiana	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Depside backbone
Iridoid o-glycoside
Terpene glycoside
Phenolic glycoside
Tetracarboxylic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Phenol ester
Monoterpenoid
Methoxyphenol
Bicyclic monoterpenoid
Benzoate ester
Aromatic monoterpenoid
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Benzoyl
Anisole
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.96	ALOGPS
logP	1.78	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	342.65 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	232.93 m³·mol⁻¹	ChemAxon
Polarizability	96.65 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163088960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Senburiside III (NP0071842)

MOL for NP0071842 ((-)-Senburiside III)

3D MOL for NP0071842 ((-)-Senburiside III)

3D SDF for NP0071842 ((-)-Senburiside III)

3D-SDF for NP0071842 ((-)-Senburiside III)

PDB for NP0071842 ((-)-Senburiside III)

3D PDB for NP0071842 ((-)-Senburiside III)

SMILES for NP0071842 ((-)-Senburiside III)

INCHI for NP0071842 ((-)-Senburiside III)

Structure for NP0071842 ((-)-Senburiside III)

3D Structure for NP0071842 ((-)-Senburiside III)