NP-MRD: Showing NP-Card for 3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate (NP0312311)

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Record Information

Version

2.0

Created at

2022-09-11 08:59:38 UTC

Updated at

2022-09-11 08:59:38 UTC

NP-MRD ID

NP0312311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate

Description

CHEMBL3134421 belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). CHEMBL3134421 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502172D          

 28 29  0  0  0  0            999 V2000
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  2  0  0  0  0
  6 28  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.3394   -1.3555   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -1.8487   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -1.3946   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    0.0729   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    0.8604    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.5376    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.3978    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.7196    2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.6732    3.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472   -0.0973    2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.8520    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    1.5183    0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    1.0149   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.0799   -0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    1.7519   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    2.9641    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    3.3410    1.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.7754    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    3.4070   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    4.2733   -1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    2.2340   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    1.4208   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.1190   -1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -0.8834   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.1698    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -2.1781    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -3.4623    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.1617    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2060   -1.8455   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547   -0.2575   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719   -1.4943   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044   -1.5832    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604   -2.9626   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.9118   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -1.7777   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    0.4891   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    0.2548   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    0.8952    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    1.9353   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -0.9488    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -1.3321    4.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -0.3213    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    4.1943    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    4.7149    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    4.1027   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    1.9381   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753    0.2580   -2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.2387   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.5798   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -1.8279   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.7353    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -0.2797    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.8118    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -2.4012    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -4.2971    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -3.7605   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -3.3640   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.9046   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 11 28  2  0
 28  6  1  0
 22 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
M  END


  Mrv1533004201502172D          

 28 29  0  0  0  0            999 V2000
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  2  0  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(O)=CC(OC(=O)C2=C(O)C=C(O)C=C2CCCCC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-3-5-7-9-16-11-18(24)14-20(12-16)28-23(27)22-17(10-8-6-4-2)13-19(25)15-21(22)26/h11-15,24-26H,3-10H2,1-2H3

> <INCHI_KEY>
GNDMUMLFZVSUBI-UHFFFAOYSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.488

> <EXACT_MASS>
386.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.14996624592726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
7.957377362333334

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220836221273872

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.506040969034313

> <JCHEM_PKA_STRONGEST_BASIC>
-4.007699153866921

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
110.694

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₅

Average Mass

386.4880 Da

Monoisotopic Mass

386.20932 Da

IUPAC Name

3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate

Traditional Name

3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=CC(OC(=O)C2=C(O)C=C(O)C=C2CCCCC)=C1

InChI Identifier

InChI=1S/C23H30O5/c1-3-5-7-9-16-11-18(24)14-20(12-16)28-23(27)22-17(10-8-6-4-2)13-19(25)15-21(22)26/h11-15,24-26H,3-10H2,1-2H3

InChI Key

GNDMUMLFZVSUBI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.55	ALOGPS
logP	7.96	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	110.69 m³·mol⁻¹	ChemAxon
Polarizability	44.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

76329405

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate (NP0312311)

MOL for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

3D MOL for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

3D SDF for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

3D-SDF for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

PDB for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

3D PDB for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

SMILES for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

INCHI for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

Structure for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)

3D Structure for NP0312311 (3-hydroxy-5-pentylphenyl 2,4-dihydroxy-6-pentylbenzoate)