NP-MRD: Showing NP-Card for [6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate (NP0286485)

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Record Information

Version

2.0

Created at

2022-09-09 15:04:57 UTC

Updated at

2022-09-09 15:04:57 UTC

NP-MRD ID

NP0286485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate

Description

[6-(Acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate is found in Valeriana jatamansi. [6-(Acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515552D          

 48 50  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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M  END

     RDKit          3D

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 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 37 87  1  0
 38 88  1  0
 38 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 48 94  1  0
  5 52  1  6
  6 53  1  0
  6 54  1  0
  8 55  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1533004251515552D          

 48 50  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    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   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   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
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -5.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -5.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -3.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -2.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -5.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288   -5.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288   -7.2721    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC(C(C)C)C(=O)OCC1=COC(OC(=O)CC(C)C)C2C(O)(COC(=O)C3=CC=CC=C3O)C(CC12O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3

> <INCHI_KEY>
UWCWLUDDBLLVGQ-UHFFFAOYSA-N

> <FORMULA>
C34H46O14

> <MOLECULAR_WEIGHT>
678.728

> <EXACT_MASS>
678.288756161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.50989722473358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.5888670013333326

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.51954943806728

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.716575604007055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4577680696175053

> <JCHEM_POLAR_SURFACE_AREA>
201.42

> <JCHEM_REFRACTIVITY>
165.54459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -8.470   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      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.480  -9.500   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.385  -8.255   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.814 -10.270   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.148  -9.500   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.148  -7.960   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.814  -7.190   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.481  -7.190   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.815  -7.960   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.149  -7.190   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.149  -5.650   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.815  -4.880   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.481  -5.650   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.148  -4.880   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.854 -10.907   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.322 -10.746   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.756 -10.145   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.624 -12.241   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.164 -12.241   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.934 -10.907   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.934 -13.575   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28   43                                                  
CONECT   28   27   29   30   41                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   28   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   16   27   44                                             
CONECT   44   43                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
[6-(Acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₄₆O₁₄

Average Mass

678.7280 Da

Monoisotopic Mass

678.28876 Da

IUPAC Name

[6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate

Traditional Name

[6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC(C(C)C)C(=O)OCC1=COC(OC(=O)CC(C)C)C2C(O)(COC(=O)C3=CC=CC=C3O)C(CC12O)OC(C)=O

InChI Identifier

InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3

InChI Key

UWCWLUDDBLLVGQ-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
Valeriana jatamansi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
O-hydroxybenzoic acid ester
Iridoid-skeleton
Monoterpenoid
Aromatic monoterpenoid
Bicyclic monoterpenoid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.35	ALOGPS
logP	3.59	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	201.42 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	165.54 m³·mol⁻¹	ChemAxon
Polarizability	70.51 Å³	ChemAxon
Number of Rings	3	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

56678156

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate (NP0286485)

MOL for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

3D MOL for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

3D SDF for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

3D-SDF for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

PDB for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

3D PDB for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

SMILES for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

INCHI for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

Structure for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)

3D Structure for NP0286485 ([6-(acetyloxy)-4a,7-dihydroxy-4-[({3-methyl-2-[(3-methylbutanoyl)oxy]butanoyl}oxy)methyl]-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate)