NP-MRD: Showing NP-Card for 2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate (NP0210248)

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Record Information

Version

2.0

Created at

2022-09-05 07:58:41 UTC

Updated at

2022-09-05 07:58:41 UTC

NP-MRD ID

NP0210248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate

Description

Erythrin 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). 2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate is found in Roccella montagnei. Erythrin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503062D          

 30 31  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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 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    2.4750    0.0000 C   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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 13 30  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
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   -0.5664   -0.2325   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.0482   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    0.3567   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.6382   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.4464    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -1.6041    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7378    0.9634   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    2.1866   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    1.0597   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.0316    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    0.0515    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716   -1.2847    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -1.3804    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.6434    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.3850    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    0.1044    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.1562    2.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.2059    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -0.5017    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -0.7762   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.5116    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073   -0.7162    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566    0.3382    0.9744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0690   -0.0108    1.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7925    0.6647   -0.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2137   -0.3959   -1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9581    1.7044   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920    2.8341    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -0.6073   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.6037   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    0.1476   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    0.0239   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    3.0576   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5447    2.0513   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1749   -1.7494    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.8204    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327    1.2614    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481   -0.9345    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    1.1669   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896   -0.3247   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940    1.8916   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798    1.2354   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4730    3.1399    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  2  0
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 15  8  2  0
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  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
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 27 28  1  0
 27 29  1  0
 29 30  1  0
 20 18  1  0
 18 19  1  0
 18 17  2  0
  8  9  1  0
 17  4  1  0
 10 35  1  0
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  3 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 24 44  1  0
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 26 47  1  0
 27 48  1  6
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 19 43  1  0
 17 42  1  0
M  END


  Mrv1533004161503062D          

 30 31  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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 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    2.4750    0.0000 C   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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=CC(O)=C1C(=O)OC1=CC(C)=C(C(=O)OCC(O)C(O)CO)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O10/c1-9-3-11(22)5-13(23)18(9)20(28)30-12-4-10(2)17(14(24)6-12)19(27)29-8-16(26)15(25)7-21/h3-6,15-16,21-26H,7-8H2,1-2H3

> <INCHI_KEY>
BUBBEHCXSMCYNY-UHFFFAOYSA-N

> <FORMULA>
C20H22O10

> <MOLECULAR_WEIGHT>
422.386

> <EXACT_MASS>
422.121296908

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30591872753314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-methyl-4-[(2,3,4-trihydroxybutoxy)carbonyl]phenyl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
3.1035331103333332

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.37186777778254

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.565571282523434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9739257796192673

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
104.12859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-methyl-4-[(2,3,4-trihydroxybutoxy)carbonyl]phenyl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   13                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-5-methyl-4-[(2,3,4-trihydroxybutoxy)carbonyl]phenyl 2,4-dihydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₀H₂₂O₁₀

Average Mass

422.3860 Da

Monoisotopic Mass

422.12130 Da

IUPAC Name

3-hydroxy-5-methyl-4-[(2,3,4-trihydroxybutoxy)carbonyl]phenyl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

3-hydroxy-5-methyl-4-[(2,3,4-trihydroxybutoxy)carbonyl]phenyl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(O)=C1C(=O)OC1=CC(C)=C(C(=O)OCC(O)C(O)CO)C(O)=C1

InChI Identifier

InChI=1S/C20H22O10/c1-9-3-11(22)5-13(23)18(9)20(28)30-12-4-10(2)17(14(24)6-12)19(27)29-8-16(26)15(25)7-21/h3-6,15-16,21-26H,7-8H2,1-2H3

InChI Key

BUBBEHCXSMCYNY-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
Roccella montagnei	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
Phenol ester
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
M-cresol
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
1,2-diol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen 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	1.06	ALOGPS
logP	3.1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.13 m³·mol⁻¹	ChemAxon
Polarizability	42.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

12308904

PDB ID

Not Available

ChEBI ID

144149

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate (NP0210248)

MOL for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

3D MOL for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

3D SDF for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

3D-SDF for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

PDB for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

3D PDB for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

SMILES for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

INCHI for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

Structure for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)

3D Structure for NP0210248 (2,3,4-trihydroxybutyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoate)