NP-MRD: Showing NP-Card for 7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one (NP0229694)

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Record Information

Version

2.0

Created at

2022-09-06 09:52:15 UTC

Updated at

2022-09-06 09:52:16 UTC

NP-MRD ID

NP0229694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one

Description

7-[(3,7,11-Trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]-2H-chromen-2-one belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one is found in Ferula persica. 7-[(3,7,11-Trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]-2H-chromen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503552D          

 62 66  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7322   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  2  0  0  0  0
 11 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
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  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
 29 30  1  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  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 42 43  1  0  0  0  0
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 44 46  1  0  0  0  0
 26 46  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

124128  0  0  0  0  0  0  0  0999 V2000
    7.7849   -0.3846    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -1.1517    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5356   -8.1494   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6169   -8.5514   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0229694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)=CCCC(C)=CCOC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O20/c1-20(6-5-7-21(2)14-15-55-23-11-9-22-10-13-29(45)57-24(22)16-23)8-12-28(42(3,4)62-41-38(54)34(50)31(47)26(18-44)59-41)61-40-37(53)35(51)32(48)27(60-40)19-56-39-36(52)33(49)30(46)25(17-43)58-39/h6,9-11,13-14,16,25-28,30-41,43-44,46-54H,5,7-8,12,15,17-19H2,1-4H3

> <INCHI_KEY>
ISTYTNPHELVUES-UHFFFAOYSA-N

> <FORMULA>
C42H62O20

> <MOLECULAR_WEIGHT>
886.938

> <EXACT_MASS>
886.383444396

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.14355946138375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.1465827583333343

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201307433796531

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756314998130009

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483777865957494

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
214.3227000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one

> <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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.107  -5.954   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.567  -3.286   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15    6                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   28   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   26   47                                                  
CONECT   47   46                                                            
CONECT   48   24   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   52   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂O₂₀

Average Mass

886.9380 Da

Monoisotopic Mass

886.38344 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)=CCCC(C)=CCOC1=CC=C2C=CC(=O)OC2=C1

InChI Identifier

InChI=1S/C42H62O20/c1-20(6-5-7-21(2)14-15-55-23-11-9-22-10-13-29(45)57-24(22)16-23)8-12-28(42(3,4)62-41-38(54)34(50)31(47)26(18-44)59-41)61-40-37(53)35(51)32(48)27(60-40)19-56-39-36(52)33(49)30(46)25(17-43)58-39/h6,9-11,13-14,16,25-28,30-41,43-44,46-54H,5,7-8,12,15,17-19H2,1-4H3

InChI Key

ISTYTNPHELVUES-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
Ferula persica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Sesquiterpenoid
Farsesane sesquiterpenoid
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Coumarin
1-benzopyran
Benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Oxane
Pyran
Fatty acyl
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
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	0.33	ALOGPS
logP	-1.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	214.32 m³·mol⁻¹	ChemAxon
Polarizability	91.14 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one (NP0229694)

MOL for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

3D MOL for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

3D SDF for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

3D-SDF for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

PDB for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

3D PDB for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

SMILES for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

INCHI for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

Structure for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)

3D Structure for NP0229694 (7-[(3,7,11-trimethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl)oxy]chromen-2-one)