NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0166780)

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Record Information

Version

1.0

Created at

2022-09-03 02:13:09 UTC

Updated at

2022-09-03 02:13:09 UTC

NP-MRD ID

NP0166780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

{3,4,5-Trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. {3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Skimmia japonica. {3,4,5-Trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261505442D          

 45 49  0  0  0  0            999 V2000
   -0.6942    7.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2817    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6942    1.6369    0.0000 O   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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  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004261505442D          

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   -0.2817   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    5.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    5.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    5.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    6.6382    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC(C)(C)C3CC4=CC5=C(OC(=O)C=C5)C(O)=C4O3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3

> <INCHI_KEY>
IVHSSCUMYDHEGB-UHFFFAOYSA-N

> <FORMULA>
C31H34O14

> <MOLECULAR_WEIGHT>
630.599

> <EXACT_MASS>
630.194855775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.66961955030059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.7229755046666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.739857122703782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.273135663435555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.499019453131395

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
155.21009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.296  13.725   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.526  12.391   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.296  11.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.526   9.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.296   8.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.526   7.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.296   5.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.526   4.389   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.014   4.389   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.296   3.056   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.526   1.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.296   0.388   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.526  -0.945   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.296  -2.279   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.526  -3.613   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.014  -3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.014  -5.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.014  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.925  -5.153   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.258  -6.693   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.459  -4.859   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.836  -2.279   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.606  -3.613   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.606  -0.945   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.146  -0.945   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.836   0.388   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.606   1.722   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.836   8.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.606   9.724   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.146   9.724   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.916  11.058   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.836  11.058   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.606  12.391   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    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   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   21   33                                                  
CONECT   33   32   19                                                       
CONECT   34   14   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   12   39                                                  
CONECT   39   38                                                            
CONECT   40    5   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₁H₃₄O₁₄

Average Mass

630.5990 Da

Monoisotopic Mass

630.19486 Da

IUPAC Name

{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC(C)(C)C3CC4=CC5=C(OC(=O)C=C5)C(O)=C4O3)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3

InChI Key

IVHSSCUMYDHEGB-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
Skimmia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Methoxyphenol
1-benzopyran
Dimethoxybenzene
M-dimethoxybenzene
Benzopyran
Coumaran
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Pyranone
Phenol
Benzenoid
Fatty acyl
Monosaccharide
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	2.3	ALOGPS
logP	2.72	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.21 m³·mol⁻¹	ChemAxon
Polarizability	63.67 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0166780)

MOL for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0166780 ({3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2h,3h-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)