NP-MRD: Showing NP-Card for methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate (NP0184392)

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Record Information

Version

1.0

Created at

2022-09-03 23:30:44 UTC

Updated at

2022-09-03 23:30:45 UTC

NP-MRD ID

NP0184392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate

Description

Methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate is found in Hopea hainanensis. Methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500122D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171500122D          

 51 54  0  0  0  0            999 V2000
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   -1.4289    0.0000    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   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
    3.5724   -3.7125    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
    3.5724   -1.2375    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
    4.2868   -1.6500    0.0000 C   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
    3.9513   -3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013   -0.4125    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -3.2287    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
   -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 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -3.2287    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
   -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 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
   -3.5724   -0.4125    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  2  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(SC2=C(O)C=C(OC)C(C(=O)C3=C(O)C=C(C)C=C3OC)=C2C(=O)OC)C(O)=CC(OC)=C1C(=O)C1=C(O)C=C(C)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H34O14S/c1-15-9-17(37)25(21(11-15)45-3)31(41)27-23(47-5)13-19(39)33(29(27)35(43)49-7)51-34-20(40)14-24(48-6)28(30(34)36(44)50-8)32(42)26-18(38)10-16(2)12-22(26)46-4/h9-14,37-40H,1-8H3

> <INCHI_KEY>
CBHHRLHXARAOFZ-UHFFFAOYSA-N

> <FORMULA>
C36H34O14S

> <MOLECULAR_WEIGHT>
722.71

> <EXACT_MASS>
722.166926949

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
70.96234605790963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
7.569551711666664

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.294747702419467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.738200096203795

> <JCHEM_PKA_STRONGEST_BASIC>
-4.288950630351852

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999996

> <JCHEM_REFRACTIVITY>
187.80249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.376  -6.027   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.626  -6.027   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.708  -6.027   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   15    8   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33    6   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36    5   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   42   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoic acid	Generator
Methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulphanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate	Generator
Methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulphanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoic acid	Generator

Chemical Formula

C₃₆H₃₄O₁₄S

Average Mass

722.7100 Da

Monoisotopic Mass

722.16693 Da

IUPAC Name

methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate

Traditional Name

methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(SC2=C(O)C=C(OC)C(C(=O)C3=C(O)C=C(C)C=C3OC)=C2C(=O)OC)C(O)=CC(OC)=C1C(=O)C1=C(O)C=C(C)C=C1OC

InChI Identifier

InChI=1S/C36H34O14S/c1-15-9-17(37)25(21(11-15)45-3)31(41)27-23(47-5)13-19(39)33(29(27)35(43)49-7)51-34-20(40)14-24(48-6)28(30(34)36(44)50-8)32(42)26-18(38)10-16(2)12-22(26)46-4/h9-14,37-40H,1-8H3

InChI Key

CBHHRLHXARAOFZ-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
Hopea hainanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Diarylthioether
M-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Methoxyphenol
O-sulfanylbenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Methoxybenzene
Anisole
Phenoxy compound
Aryl ketone
Phenol ether
M-cresol
Benzoyl
Aryl thioether
Thiophenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Vinylogous thioester
Methyl ester
Vinylogous acid
Ketone
Carboxylic acid ester
Sulfenyl compound
Ether
Carboxylic acid derivative
Thioether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.42	ALOGPS
logP	7.57	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	187.8 m³·mol⁻¹	ChemAxon
Polarizability	70.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

91567520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate (NP0184392)

MOL for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

3D MOL for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

3D SDF for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

3D-SDF for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

PDB for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

3D PDB for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

SMILES for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

INCHI for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

Structure for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)

3D Structure for NP0184392 (methyl 3-hydroxy-2-{[6-hydroxy-3-(2-hydroxy-6-methoxy-4-methylbenzoyl)-4-methoxy-2-(methoxycarbonyl)phenyl]sulfanyl}-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate)