NP-MRD: Showing NP-Card for 4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid (NP0211163)

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Record Information

Version

2.0

Created at

2022-09-05 09:18:55 UTC

Updated at

2022-09-05 09:18:55 UTC

NP-MRD ID

NP0211163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

Description

4-(3-Chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid 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). 4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid is found in Lecanora lividocinerea. 4-(3-Chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506502D          

 33 34  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
   -1.4289    1.6500    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
    3.5724    1.2375    0.0000 Cl  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
   -0.7145    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 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
  8 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 27 30  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
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    4.1310    0.2587   -2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9713   -1.2747   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -2.1427   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.5192   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -2.7152   -2.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -3.7152   -2.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -2.9083   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756   -1.9507   -3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -2.1118   -3.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.7964   -2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    0.4170   -2.5572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.5513   -1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    0.6938   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    0.5782    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    1.9239    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.9272    2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    1.5158    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.4652    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.3276    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.8009    3.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.4196    4.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.2982    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.4069    2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -0.4961    2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    1.5257    3.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295    0.5927   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    1.5899   -4.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    2.0074   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    0.8679   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -0.5265   -3.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -1.0506   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324   -1.1039   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.0452    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    1.2371   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    2.0361   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    2.2380    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    0.9761   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -3.8205   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -3.8392   -3.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899   -2.9647   -4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.2497   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    1.4094   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.2039    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -0.1584    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    2.6430    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    2.2330    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    1.2031    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    2.9322    3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9149    2.1928    3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    1.4944    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197    0.4645    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -0.9583    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 31 33  1  0
 31 32  2  0
 30  6  1  0
 20 12  1  0
  1 34  1  0
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 25 58  1  0
 25 59  1  0
 26 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 33 64  1  0
M  END


  Mrv1533004241506502D          

 33 34  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
   -1.4289    1.6500    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
    3.5724    1.2375    0.0000 Cl  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
   -0.7145    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
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 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(OC(=O)C2=C(O)C=C(O)C(Cl)=C2CCCCC)=CC(OC)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H31ClO7/c1-4-6-8-10-15-12-16(13-20(32-3)21(15)24(29)30)33-25(31)22-17(11-9-7-5-2)23(26)19(28)14-18(22)27/h12-14,27-28H,4-11H2,1-3H3,(H,29,30)

> <INCHI_KEY>
OJVOQGWIFJVORR-UHFFFAOYSA-N

> <FORMULA>
C25H31ClO7

> <MOLECULAR_WEIGHT>
478.97

> <EXACT_MASS>
478.175831

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.54971100745311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
8.364899002666668

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.145557772604141

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.735838108990136

> <JCHEM_PKA_STRONGEST_BASIC>
-4.301997389706085

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
127.23729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       6.668   2.310   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    8   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27    6   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
4-(3-Chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoate	Generator

Chemical Formula

C₂₅H₃₁ClO₇

Average Mass

478.9700 Da

Monoisotopic Mass

478.17583 Da

IUPAC Name

4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

Traditional Name

4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(OC(=O)C2=C(O)C=C(O)C(Cl)=C2CCCCC)=CC(OC)=C1C(O)=O

InChI Identifier

InChI=1S/C25H31ClO7/c1-4-6-8-10-15-12-16(13-20(32-3)21(15)24(29)30)33-25(31)22-17(11-9-7-5-2)23(26)19(28)14-18(22)27/h12-14,27-28H,4-11H2,1-3H3,(H,29,30)

InChI Key

OJVOQGWIFJVORR-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
Lecanora lividocinerea	LOTUS Database	35616633

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
O-methoxybenzoic acid or derivatives
Benzoate ester
Phenol ester
Salicylic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Methoxybenzene
Resorcinol
Benzoyl
Phenol ether
Anisole
4-chlorophenol
Phenoxy compound
4-halophenol
2-halophenol
2-chlorophenol
Alkyl aryl ether
Phenol
Chlorobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organohalogen compound
Organic oxygen compound
Organooxygen compound
Organochloride
Organic oxide
Hydrocarbon derivative
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	5.65	ALOGPS
logP	8.36	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	127.24 m³·mol⁻¹	ChemAxon
Polarizability	50.55 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid (NP0211163)

MOL for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

3D MOL for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

3D SDF for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

3D-SDF for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

PDB for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

3D PDB for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

SMILES for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

INCHI for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

Structure for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)

3D Structure for NP0211163 (4-(3-chloro-4,6-dihydroxy-2-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid)