NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0235450)

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Record Information

Version

1.0

Created at

2022-09-06 18:05:22 UTC

Updated at

2022-09-06 18:05:23 UTC

NP-MRD ID

NP0235450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

Description

(5-Hydroxy-10-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-2-yl)methyl 3-phenylprop-2-enoate belongs to the class of organic compounds known as carbazoles. {3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Penstemon gentianoides. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring (5-hydroxy-10-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-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


  Mrv1533004231522042D          

 46 51  0  0  0  0            999 V2000
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -1.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -4.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -4.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -5.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398   -5.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0776    0.6432    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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 29 42  1  0  0  0  0
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 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

     RDKit          3D

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M  END


  Mrv1533004231522042D          

 46 51  0  0  0  0            999 V2000
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   -4.4518   -5.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -5.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398   -5.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443   -3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    0.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663   -0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  3 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 32  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 29 42  1  0  0  0  0
 20 42  1  0  0  0  0
 24 42  1  0  0  0  0
 18 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>
NP0235450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2OC2(COC(=O)C=CC2=CC=CC=C2)C2C1C=COC2OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O13/c34-20-10-6-19(7-11-20)9-12-23(35)42-16-22-27(38)28(39)29(40)32(44-22)45-31-25-21(14-15-41-31)26(37)30-33(25,46-30)17-43-24(36)13-8-18-4-2-1-3-5-18/h1-15,21-22,25-32,34,37-40H,16-17H2

> <INCHI_KEY>
WJAQWJBCGGXVJZ-UHFFFAOYSA-N

> <FORMULA>
C33H34O13

> <MOLECULAR_WEIGHT>
638.622

> <EXACT_MASS>
638.199941155

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.318177564030044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.3324125046666664

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197487904625328

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397953688925734

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3364225179440403

> <JCHEM_POLAR_SURFACE_AREA>
193.97

> <JCHEM_REFRACTIVITY>
158.3078

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.115  -3.491   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.227  -4.556   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.706  -4.125   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.072  -2.629   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.818  -5.190   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.452  -6.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.564  -7.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.198  -9.247   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.310 -10.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.789  -9.881   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.901 -10.947   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.155  -8.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.043  -7.321   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.524  -2.856   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.752  -2.042   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.061  -1.232   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.014   0.308   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.418  -1.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.728  -1.150   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.084  -1.878   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.394  -1.068   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.750  -1.796   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.798  -3.336   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.488  -4.146   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.132  -3.418   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.320  -4.783   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.799  -5.213   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.575  -7.343   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   17                                                  
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   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    3   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27   30   42                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   29   20   24                                                  
CONECT   43   18   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
(5-Hydroxy-10-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-2-yl)methyl 3-phenylprop-2-enoic acid	Generator
(5-Hydroxy-10-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl)methyl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₃H₃₄O₁₃

Average Mass

638.6220 Da

Monoisotopic Mass

638.19994 Da

IUPAC Name

{3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

{3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1C2OC2(COC(=O)C=CC2=CC=CC=C2)C2C1C=COC2OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H34O13/c34-20-10-6-19(7-11-20)9-12-23(35)42-16-22-27(38)28(39)29(40)32(44-22)45-31-25-21(14-15-41-31)26(37)30-33(25,46-30)17-43-24(36)13-8-18-4-2-1-3-5-18/h1-15,21-22,25-32,34,37-40H,16-17H2

InChI Key

WJAQWJBCGGXVJZ-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
Penstemon gentianoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Quinolidine
Anisole
Phenol ether
Alkyl aryl ether
Delta-lactam
Aralkylamine
Piperidinone
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Lactam
Tertiary aliphatic amine
Tertiary amine
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
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	2.2	ALOGPS
logP	2.33	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	158.31 m³·mol⁻¹	ChemAxon
Polarizability	63.32 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

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for {3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0235450)

MOL for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0235450 ({3,4,5-trihydroxy-6-[(5-hydroxy-2-{[(3-phenylprop-2-enoyl)oxy]methyl}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)