NP-MRD: Showing NP-Card for methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate (NP0147703)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 03:21:18 UTC

Updated at

2022-09-02 03:21:19 UTC

NP-MRD ID

NP0147703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate

Description

CHEMBL3234666 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). methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate is found in Lobaria scrobiculata and Lobarina scrobiculata. CHEMBL3234666 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514472D          

 30 31  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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
   -1.4289   -2.4750    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 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
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -3.4476   -2.1686    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -2.4328   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -1.6142   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.1767   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807    0.3525   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362    1.6505   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    2.2205   -1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810    1.4428   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    2.4446   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    1.9111   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    2.7076    0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.5849   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    0.1367   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.0164   -0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    0.9500    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    0.4888    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -0.1111    1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -0.2645    2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.5817    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.4588    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -0.9286    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    0.2185    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134   -0.2773    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    0.1280   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    0.2662   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.8177   -2.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -0.1236   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    0.0737   -2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    0.6001   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    1.1947   -1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -2.5687    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -1.1037    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -2.7047    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -2.2855   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -3.5402   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939   -1.8741   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -1.9525   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -0.2631   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    0.9000   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8792    0.6490   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4767    2.0123   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    3.4666   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    2.8526    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.0593    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -1.0472    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.5732    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -1.4860    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    0.6282    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    1.0576    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    0.5490    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -0.7197    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420   -1.0453    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    0.2018   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.7786   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    0.9997   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    1.5318   -1.8916 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
  6  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 24 29  2  0
 29 30  1  0
 12  4  1  0
 29 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
M  END


  Mrv1533004231514472D          

 30 31  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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
   -1.4289   -2.4750    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 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
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=CC(OC)=CC(O)=C1C(=O)OC1=C(O)C=C(CCC)C(C(=O)OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(24)10-13(8-6-2)18(19(20)25)21(26)29-4/h9-11,23-25H,5-8H2,1-4H3

> <INCHI_KEY>
CFXORXZRGPTGFD-UHFFFAOYSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.442

> <EXACT_MASS>
418.162767797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.57828404209161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
7.324908400666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.609664878194007

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.59749356584959

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059197644664489

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
110.77849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -11.550   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
HETATM   30  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
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   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    8   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    4   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₈

Average Mass

418.4420 Da

Monoisotopic Mass

418.16277 Da

IUPAC Name

methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate

Traditional Name

methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate

CAS Registry Number

Not Available

SMILES

CCCC1=CC(OC)=CC(O)=C1C(=O)OC1=C(O)C=C(CCC)C(C(=O)OC)=C1O

InChI Identifier

InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(24)10-13(8-6-2)18(19(20)25)21(26)29-4/h9-11,23-25H,5-8H2,1-4H3

InChI Key

CFXORXZRGPTGFD-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
Lobaria scrobiculata	LOTUS Database	35616633
Lobarina scrobiculata	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-methoxybenzoic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Phenol ester
Salicylic acid or derivatives
Methoxyphenol
Benzoate ester
Phenylpropane
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Methoxybenzene
Benzoyl
Anisole
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
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	4.16	ALOGPS
logP	7.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.78 m³·mol⁻¹	ChemAxon
Polarizability	43.58 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

86302585

PDB ID

Not Available

ChEBI ID

144300

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate (NP0147703)

MOL for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

3D MOL for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

3D SDF for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

3D-SDF for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

PDB for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

3D PDB for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

SMILES for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

INCHI for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

Structure for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)

3D Structure for NP0147703 (methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-6-propylbenzoate)