NP-MRD: Showing NP-Card for 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid (NP0266259)

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Record Information

Version

2.0

Created at

2022-09-08 10:31:46 UTC

Updated at

2022-09-08 10:31:47 UTC

NP-MRD ID

NP0266259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid

Description

4-(3-Chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic 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-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid is found in Thelomma mammosum. 4-(3-Chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515062D          

 29 30  0  0  0  0            999 V2000
    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
    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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   -2.8875    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  2  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 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
  6 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -6.1588    2.4977   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820    0.9712   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    0.9284    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -0.1005    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    0.4005    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -0.3861    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    0.0809    1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    0.0450    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.4061   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.5242    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.5657   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.0037   -2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -1.4240   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -2.4475   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    1.1114   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.5915    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    2.1321    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    2.1849   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    1.5288    1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    2.1340    3.3547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    1.0133    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    0.9585    2.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -1.7262    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -2.2388    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584   -3.5974    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -1.4257    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -2.0560    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -1.5692    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -3.4513    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2343    2.6774   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466    2.7164   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    3.1347    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344    0.5026   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    0.8755    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    1.7928    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554    1.4867   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    1.4486    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    0.5764   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.1613   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -1.6805   -3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -1.5623   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -2.1553   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -3.3837   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -2.7089   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    1.1551   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    2.7281    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    1.1443   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    2.6723   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    1.2951    3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -2.3812    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -4.2174    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -4.1136    0.0304 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 21  2  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 16  2  0
 16 17  1  0
 17 18  1  0
 16 15  1  0
 15 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 29  1  0
 27 28  2  0
 26  4  1  0
 11 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
 22 49  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 15 45  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 23 50  1  0
 25 51  1  0
 29 52  1  0
M  END


  Mrv1533004191515062D          

 29 30  0  0  0  0            999 V2000
    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
    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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   -2.8875    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  2  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 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
  6 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=CC(OC(=O)C2=C(O)C(Cl)=C(OC)C=C2CCC)=CC(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)

> <INCHI_KEY>
WVJIULQLWBXJKO-UHFFFAOYSA-N

> <FORMULA>
C21H23ClO7

> <MOLECULAR_WEIGHT>
422.86

> <EXACT_MASS>
422.1132308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.00383713035928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
7.236624342666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.324351028369465

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.798341808867337

> <JCHEM_PKA_STRONGEST_BASIC>
-4.821631619748428

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
108.83329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      12.003  -6.930   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    4   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
4-(3-Chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoate	Generator

Chemical Formula

C₂₁H₂₃ClO₇

Average Mass

422.8600 Da

Monoisotopic Mass

422.11323 Da

IUPAC Name

4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid

Traditional Name

4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCC1=CC(OC(=O)C2=C(O)C(Cl)=C(OC)C=C2CCC)=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26)

InChI Key

WVJIULQLWBXJKO-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
Thelomma mammosum	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
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Methoxyphenol
Phenol ester
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Phenylpropane
Benzoyl
Phenoxy compound
2-halophenol
Anisole
2-chlorophenol
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Chlorobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Aryl chloride
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid
Ether
Carboxylic acid derivative
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	4.91	ALOGPS
logP	7.24	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-4.8	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	9	ChemAxon
Refractivity	108.83 m³·mol⁻¹	ChemAxon
Polarizability	43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

138756189

PDB ID

Not Available

ChEBI ID

144148

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid (NP0266259)

MOL for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

3D MOL for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

3D SDF for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

3D-SDF for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

PDB for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

3D PDB for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

SMILES for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

INCHI for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

Structure for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)

3D Structure for NP0266259 (4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid)