NP-MRD: Showing NP-Card for 2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0262157)

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Record Information

Version

1.0

Created at

2022-09-08 04:48:30 UTC

Updated at

2022-09-08 04:48:30 UTC

NP-MRD ID

NP0262157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

2-{[1,7-Bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. 2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is found in Alnus japonica. 2-{[1,7-Bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513162D          

 45 48  0  0  0  0            999 V2000
    2.3009   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5414   -4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7313   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 31 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004251513162D          

 45 48  0  0  0  0            999 V2000
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    5.2713   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   -3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   -4.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -5.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -6.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -7.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -6.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -6.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -7.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -6.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -6.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -4.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 31 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1COC(OC(CCC2=CC=C(O)C(O)=C2)CC(=O)CCC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O12/c34-22-8-1-19(2-9-22)7-14-30(41)45-32-31(42)29(40)18-43-33(32)44-24(11-4-21-6-13-26(37)28(39)16-21)17-23(35)10-3-20-5-12-25(36)27(38)15-20/h1-2,5-9,12-16,24,29,31-34,36-40,42H,3-4,10-11,17-18H2

> <INCHI_KEY>
QIBTYQFSZFGWCS-UHFFFAOYSA-N

> <FORMULA>
C33H36O12

> <MOLECULAR_WEIGHT>
624.639

> <EXACT_MASS>
624.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.4578177201126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.6979864466666665

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.398466714653836

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.912274325164123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.527310390817888

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
161.48109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       4.295  -7.136   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.807  -7.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.815  -6.263   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.328  -6.554   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.832  -8.009   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.344  -8.300   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.352  -7.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.848  -5.681   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.832  -3.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.319  -3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.815  -2.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.824  -1.025   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.319   0.431   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336  -1.316   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.344  -0.151   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.840  -2.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.864  -7.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.873  -6.263   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.368  -4.808   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.385  -6.554   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.393  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.905  -5.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.913  -4.517   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.426  -4.808   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.930  -6.263   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.442  -6.554   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.922  -7.427   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.426  -8.882   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.409  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.824  -9.173   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.328 -10.629   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.319 -11.793   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.824 -13.248   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.807 -11.502   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.799 -12.666   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.287 -12.375   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.279 -13.539   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.766 -13.248   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.262 -11.793   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.250 -11.502   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.270 -10.629   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.783 -10.920   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.311  -8.882   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.303 -10.047   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10                                                       
CONECT   18    7   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31    5   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44   31    2   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₃H₃₆O₁₂

Average Mass

624.6390 Da

Monoisotopic Mass

624.22068 Da

IUPAC Name

2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1COC(OC(CCC2=CC=C(O)C(O)=C2)CC(=O)CCC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C33H36O12/c34-22-8-1-19(2-9-22)7-14-30(41)45-32-31(42)29(40)18-43-33(32)44-24(11-4-21-6-13-26(37)28(39)16-21)17-23(35)10-3-20-5-12-25(36)27(38)15-20/h1-2,5-9,12-16,24,29,31-34,36-40,42H,3-4,10-11,17-18H2

InChI Key

QIBTYQFSZFGWCS-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Alnus japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Pyrazine
Benzenoid
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
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	3.07	ALOGPS
logP	4.7	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	161.48 m³·mol⁻¹	ChemAxon
Polarizability	64.46 Å³	ChemAxon
Number of Rings	4	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

75078748

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0262157)

MOL for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0262157 (2-{[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)