NP-MRD: Showing NP-Card for [6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate (NP0289099)

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Record Information

Version

2.0

Created at

2022-09-09 19:07:57 UTC

Updated at

2022-09-09 19:07:57 UTC

NP-MRD ID

NP0289099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

Description

[6-({4,6-Dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]Undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. [6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate is found in Neopicrorhiza scrophulariiflora. [6-({4,6-Dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]Undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520422D          

 46 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004191520422D          

 46 51  0  0  0  0            999 V2000
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    8.5899    4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0148    4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    0.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -2.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -0.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    3.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    4.3909    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  2  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 38 42  1  0  0  0  0
 19 42  1  0  0  0  0
 23 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2CC3OC(OC4OC(COC(=O)C=CC5=CC=CC=C5)C(O)C(O)C4O)C2C(O)(CO3)C1OC(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O13/c34-22(13-11-18-7-3-1-4-8-18)41-16-21-27(37)28(38)29(39)32(43-21)46-31-25-20-15-24(45-31)42-17-33(25,40)30(26(20)36)44-23(35)14-12-19-9-5-2-6-10-19/h1-14,20-21,24-32,36-40H,15-17H2

> <INCHI_KEY>
FXGWLZASDVOBQB-UHFFFAOYSA-N

> <FORMULA>
C33H36O13

> <MOLECULAR_WEIGHT>
640.638

> <EXACT_MASS>
640.215591219

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.86368521418684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.0310733736666657

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63256798846885

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.052458536388638

> <JCHEM_PKA_STRONGEST_BASIC>
-3.322934147108059

> <JCHEM_POLAR_SURFACE_AREA>
190.67

> <JCHEM_REFRACTIVITY>
157.37410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      10.831   6.862   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.559   5.994   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.676   4.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.064   3.791   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.335   4.659   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.723   3.992   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.840   2.456   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.995   4.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.879   6.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.151   7.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.035   8.800   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.306   9.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.694   9.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.811   7.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.539   6.597   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.404   3.589   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.016   4.257   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.744   3.388   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.860   1.853   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.156   0.953   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.720  -0.578   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.138  -0.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.433   0.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.910  -0.163   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.526   0.512   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.576  -1.562   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.008  -2.994   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.484  -3.218   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.083  -4.649   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.471  -2.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.995  -2.234   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.951  -1.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.474  -1.251   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.430  -0.043   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.862   1.388   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.338   1.612   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.383   0.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.080  -0.977   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.698  -0.296   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.996  -2.325   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.567  -2.159   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.701   0.755   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.900   5.792   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.512   6.459   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.171   6.661   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.055   8.196   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    3   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   26   39   40   42                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   21                                                       
CONECT   42   38   19   23                                                  
CONECT   43   17   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    2   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
[6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0,]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoic acid	Generator
[6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₃H₃₆O₁₃

Average Mass

640.6380 Da

Monoisotopic Mass

640.21559 Da

IUPAC Name

[6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

Traditional Name

[6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1C2CC3OC(OC4OC(COC(=O)C=CC5=CC=CC=C5)C(O)C(O)C4O)C2C(O)(CO3)C1OC(=O)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C33H36O13/c34-22(13-11-18-7-3-1-4-8-18)41-16-21-27(37)28(38)29(39)32(43-21)46-31-25-20-15-24(45-31)42-17-33(25,40)30(26(20)36)44-23(35)14-12-19-9-5-2-6-10-19/h1-14,20-21,24-32,36-40H,15-17H2

InChI Key

FXGWLZASDVOBQB-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
Neopicrorhiza scrophulariiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
1,3-dioxepane
Dioxepane
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen 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	1.31	ALOGPS
logP	2.03	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.37 m³·mol⁻¹	ChemAxon
Polarizability	64.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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References

General References

LOTUS database [Link]

Showing NP-Card for [6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate (NP0289099)

MOL for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

3D MOL for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

3D SDF for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

3D-SDF for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

PDB for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

3D PDB for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

SMILES for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

INCHI for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

Structure for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)

3D Structure for NP0289099 ([6-({4,6-dihydroxy-5-[(3-phenylprop-2-enoyl)oxy]-2,10-dioxatricyclo[5.3.1.0⁴,⁸]undecan-9-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylprop-2-enoate)