NP-MRD: Showing NP-Card for Compound 8 (NP0332593)

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Record Information

Version

1.0

Created at

2024-03-06 08:12:38 UTC

Updated at

2024-04-19 10:12:06 UTC

NP-MRD ID

NP0332593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Compound 8

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12212312022D          

 40 43  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  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
    2.1434   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -4.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0231   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -5.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -6.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -4.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -6.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5315   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -8.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -9.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -8.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726  -10.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371  -11.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425  -11.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931  -10.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  3 12  1  0  0  0  0
 13  2  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 25 40  1  0  0  0  0
M  END


  Mrv2104 12212312022D          

 40 43  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  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
    2.1434   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -4.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0231   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -5.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -6.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -4.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -6.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5315   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -8.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -9.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -8.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726  -10.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371  -11.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425  -11.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931  -10.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  3 12  1  0  0  0  0
 13  2  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CO[C@@H](C2=CC(OC)=C(OCC3=CC=CC=C3)C=C2)[C@]1([H])COC(C)=O)[C@H](O)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O8/c1-19(31)36-18-24-23(29(32)21-10-12-25(33-2)27(14-21)34-3)17-38-30(24)22-11-13-26(28(15-22)35-4)37-16-20-8-6-5-7-9-20/h5-15,23-24,29-30,32H,16-18H2,1-4H3/t23-,24+,29+,30-/m0/s1

> <INCHI_KEY>
GJRLOJNVRCJJQW-JPBZRQQJSA-N

> <FORMULA>
C30H34O8

> <MOLECULAR_WEIGHT>
522.594

> <EXACT_MASS>
522.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.73054594530012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R)-2-[4-(benzyloxy)-3-methoxyphenyl]-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]oxolan-3-yl]methyl acetate

> <JCHEM_LOGP>
3.5734426146666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.092153986427666

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1958918463365387

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
141.33899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R)-2-[4-(benzyloxy)-3-methoxyphenyl]-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]oxolan-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-DEC-23         0                                  
HETATM    1  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.913 -10.145   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.437 -11.610   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       1.295  -8.541   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       1.421 -10.145   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.043  -9.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.188 -10.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.652 -10.224   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.797 -11.254   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.972  -8.718   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       0.333 -11.234   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       1.897 -11.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.992 -12.856   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.619 -14.263   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.713 -15.508   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.340 -16.915   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.435 -18.161   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.818 -15.347   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.723 -16.593   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.097 -18.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.002 -19.246   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.376 -20.653   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.281 -21.899   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.813 -21.738   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.439 -20.331   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.534 -19.085   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.445 -13.941   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.539 -12.695   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9    3                                                       
CONECT   13    2   14   16   17                                             
CONECT   14   13   15                                                       
CONECT   15   14   24                                                       
CONECT   16   13                                                            
CONECT   17   13   18   23   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17                                                            
CONECT   24   17   15   25                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   30   40                                                       
CONECT   40   39   25                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₈

Average Mass

522.5940 Da

Monoisotopic Mass

522.22537 Da

IUPAC Name

[(2R,3S,4R)-2-[4-(benzyloxy)-3-methoxyphenyl]-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]oxolan-3-yl]methyl acetate

Traditional Name

[(2R,3S,4R)-2-[4-(benzyloxy)-3-methoxyphenyl]-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]oxolan-3-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO[C@@H](C2=CC(OC)=C(OCC3=CC=CC=C3)C=C2)[C@]1([H])COC(C)=O)[C@H](O)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C30H34O8/c1-19(31)36-18-24-23(29(32)21-10-12-25(33-2)27(14-21)34-3)17-38-30(24)22-11-13-26(28(15-22)35-4)37-16-20-8-6-5-7-9-20/h5-15,23-24,29-30,32H,16-18H2,1-4H3/t23-,24+,29+,30-/m0/s1

InChI Key

GJRLOJNVRCJJQW-JPBZRQQJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.213706296 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.938016835 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	3.57	ChemAxon
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141.34 m³·mol⁻¹	ChemAxon
Polarizability	56.73 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

Not Available

References

General References

Not Available

Showing NP-Card for Compound 8 (NP0332593)

MOL for NP0332593 (Compound 8)

3D MOL for NP0332593 (Compound 8)

3D SDF for NP0332593 (Compound 8)

3D-SDF for NP0332593 (Compound 8)

PDB for NP0332593 (Compound 8)

3D PDB for NP0332593 (Compound 8)

SMILES for NP0332593 (Compound 8)

INCHI for NP0332593 (Compound 8)

Structure for NP0332593 (Compound 8)

3D Structure for NP0332593 (Compound 8)