NP-MRD: Showing NP-Card for 3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0167046)

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Record Information

Version

2.0

Created at

2022-09-03 02:33:46 UTC

Updated at

2022-09-03 02:33:46 UTC

NP-MRD ID

NP0167046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

3-Ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Eleutherococcus brachypus. 3-Ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171505472D          

 49 53  0  0  0  0            999 V2000
   -5.8855   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -4.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -4.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -5.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1674   -5.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2250   -4.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -4.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -3.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8230   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -2.0625    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  2  0  0  0  0
  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -6.5615   -5.2246   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -3.9227   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -3.3961   -0.4135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2059   -3.5927    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585   -4.2965   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1951   -2.3801    0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9689   -1.6938    1.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.8955   -0.0091    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585    0.2589    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228    0.4582    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4945    0.4016    2.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7595    0.3264   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0797   -0.1328    0.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
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 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 14  1  0
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 14 13  1  0
 13 12  1  0
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M  END


  Mrv1533004171505472D          

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   -5.8855   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -2.0625    0.0000 O   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
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 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2CCC3(C)C4CCC(C)(OC4(C)CCC3C2(C)COC2OC(CO)C(O)C(O)C2O)C=C)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O12/c1-8-34(2)14-11-26-35(3)15-13-27(48-28(39)10-9-21-17-22(44-6)29(40)23(18-21)45-7)36(4,25(35)12-16-37(26,5)49-34)20-46-33-32(43)31(42)30(41)24(19-38)47-33/h8-10,17-18,24-27,30-33,38,40-43H,1,11-16,19-20H2,2-7H3

> <INCHI_KEY>
UTFOKRYLFYXSFK-UHFFFAOYSA-N

> <FORMULA>
C37H54O12

> <MOLECULAR_WEIGHT>
690.827

> <EXACT_MASS>
690.361527179

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.17169220776935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.6311267569999965

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211424087380706

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.288218239261285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413100529

> <JCHEM_POLAR_SURFACE_AREA>
173.6

> <JCHEM_REFRACTIVITY>
179.6513

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1H-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <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     -10.986  -1.183   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.446  -1.183   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.676  -2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.136  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.826  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.056  -5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.516  -5.184   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.746  -6.517   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.724  -5.184   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.954  -6.517   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.510  -6.723   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.742  -6.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.689  -7.539   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.995  -8.355   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.941  -9.894   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.247 -10.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.193 -12.249   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.499 -13.065   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.607  -9.987   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.913 -10.803   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.660  -8.448   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.020  -7.725   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.354  -7.632   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.408  -6.093   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.121  -4.313   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.136  -5.184   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.676  -5.184   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.446  -6.517   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.986  -6.517   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.446  -3.850   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.986  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   26                                             
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   42                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   14   27                                                  
CONECT   27   26   11   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   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   19   43                                                       
CONECT   43   42                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
3-Ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₅₄O₁₂

Average Mass

690.8270 Da

Monoisotopic Mass

690.36153 Da

IUPAC Name

3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1H-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2CCC3(C)C4CCC(C)(OC4(C)CCC3C2(C)COC2OC(CO)C(O)C(O)C2O)C=C)=CC(OC)=C1O

InChI Identifier

InChI=1S/C37H54O12/c1-8-34(2)14-11-26-35(3)15-13-27(48-28(39)10-9-21-17-22(44-6)29(40)23(18-21)45-7)36(4,25(35)12-16-37(26,5)49-34)20-46-33-32(43)31(42)30(41)24(19-38)47-33/h8-10,17-18,24-27,30-33,38,40-43H,1,11-16,19-20H2,2-7H3

InChI Key

UTFOKRYLFYXSFK-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
Eleutherococcus brachypus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Naphthopyran
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Cinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Naphthalene
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Styrene
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Phenol
Fatty acid ester
Monocyclic benzene moiety
Pyran
Oxane
Monosaccharide
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
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	3.62	ALOGPS
logP	3.63	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.65 m³·mol⁻¹	ChemAxon
Polarizability	75.17 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 3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0167046)

MOL for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0167046 (3-ethenyl-3,4a,7,10a-tetramethyl-7-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphtho[2,1-b]pyran-8-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)