NP-MRD: Showing NP-Card for Illiciumphenolicacid A (NP0331692)

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Record Information

Version

2.0

Created at

2023-06-21 04:10:57 UTC

Updated at

2024-09-03 04:16:31 UTC

NP-MRD ID

NP0331692

Natural Product DOI

https://doi.org/10.57994/0699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Illiciumphenolicacid A

Description

Illiciumphenolicacid A belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on Illiciumphenolicacid A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306212306102D          

 38 41  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -3.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4059   -3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.7257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9579   -2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -2.6818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0198   -3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -2.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1239   -2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -0.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -1.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6140   -0.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.1126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0001   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  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  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END


  Mrv1652306212306102D          

 38 41  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -3.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3018   -4.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4059   -3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.7257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9579   -2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -2.6818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0198   -3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -2.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1239   -2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -0.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -1.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6140   -0.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.1126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0001   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  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  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0331692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OCC2=COC3=C2C=C(CCCO)C=C3O)[C@H](O)[C@H](O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O13/c1-11-21(37-12(2)27)19(31)20(32)24(36-11)38-23-18(30)17(29)10-35-25(23)34-9-14-8-33-22-15(14)6-13(4-3-5-26)7-16(22)28/h6-8,11,17-21,23-26,28-32H,3-5,9-10H2,1-2H3/t11-,17+,18-,19-,20+,21-,23+,24-,25+/m0/s1

> <INCHI_KEY>
OTJKMBOZEWGHBS-WWOQSAQOSA-N

> <FORMULA>
C25H34O13

> <MOLECULAR_WEIGHT>
542.534

> <EXACT_MASS>
542.199941155

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40811273002718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R)-4,5-dihydroxy-2-{[7-hydroxy-5-(3-hydroxypropyl)-1-benzofuran-3-yl]methoxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_LOGP>
-0.395966742000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.164973172470614

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.031293473074147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774161774919254

> <JCHEM_POLAR_SURFACE_AREA>
197.73999999999998

> <JCHEM_REFRACTIVITY>
126.33970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R)-4,5-dihydroxy-2-{[7-hydroxy-5-(3-hydroxypropyl)-1-benzofuran-3-yl]methoxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-23         0                                  
HETATM    1  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.789  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.340  -2.261   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.895  -4.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.419  -6.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.088  -6.655   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.563  -8.119   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.118  -5.510   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.624  -5.830   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.642  -4.046   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.673  -2.901   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.179  -3.221   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.655  -4.686   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.161  -5.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.637  -6.471   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.192  -3.862   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.698  -4.182   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.728  -3.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.235  -3.358   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.253  -1.573   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.716  -2.397   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.746  -1.253   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.209  -2.077   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.733  -0.612   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   26   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₁₃

Average Mass

542.5340 Da

Monoisotopic Mass

542.19994 Da

IUPAC Name

(2S,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R)-4,5-dihydroxy-2-{[7-hydroxy-5-(3-hydroxypropyl)-1-benzofuran-3-yl]methoxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

(2S,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R)-4,5-dihydroxy-2-{[7-hydroxy-5-(3-hydroxypropyl)-1-benzofuran-3-yl]methoxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OCC2=COC3=C2C=C(CCCO)C=C3O)[C@H](O)[C@H](O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C25H34O13/c1-11-21(37-12(2)27)19(31)20(32)24(36-11)38-23-18(30)17(29)10-35-25(23)34-9-14-8-33-22-15(14)6-13(4-3-5-26)7-16(22)28/h6-8,11,17-21,23-26,28-32H,3-5,9-10H2,1-2H3/t11-,17+,18-,19-,20+,21-,23+,24-,25+/m0/s1

InChI Key

OTJKMBOZEWGHBS-WWOQSAQOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lihaibo1985124@sina.com	Not Available	Not Available	2023-06-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lihaibo1985124@sina.com	Not Available	Not Available	2023-06-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	lihaibo1985124@sina.com	Not Available	Not Available	2023-06-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	lihaibo1985124@sina.com	Not Available	Not Available	2023-06-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	lihaibo1985124@sina.com	Not Available	Not Available	2023-06-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	lihaibo1985124@sina.com	Not Available	Not Available	2023-06-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Fatty alcohol
Benzofuran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Furan
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	-0.4	ChemAxon
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.34 m³·mol⁻¹	ChemAxon
Polarizability	54.41 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1080/14786419.2023.2216348

Showing NP-Card for Illiciumphenolicacid A (NP0331692)

MOL for NP0331692 (Illiciumphenolicacid A)

3D MOL for NP0331692 (Illiciumphenolicacid A)

3D SDF for NP0331692 (Illiciumphenolicacid A)

3D-SDF for NP0331692 (Illiciumphenolicacid A)

PDB for NP0331692 (Illiciumphenolicacid A)

3D PDB for NP0331692 (Illiciumphenolicacid A)

SMILES for NP0331692 (Illiciumphenolicacid A)

INCHI for NP0331692 (Illiciumphenolicacid A)

Structure for NP0331692 (Illiciumphenolicacid A)

3D Structure for NP0331692 (Illiciumphenolicacid A)