NP-MRD: Showing NP-Card for [6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0269671)

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Record Information

Version

2.0

Created at

2022-09-08 15:14:40 UTC

Updated at

2022-09-08 15:14:40 UTC

NP-MRD ID

NP0269671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

[6-({15-[4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [6-({15-[4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516112D          

 48 54  0  0  0  0            999 V2000
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6929   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3979    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    4.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0445    5.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8566    5.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4267    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
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 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 31 47  1  0  0  0  0
 14 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
   -6.8884   -6.4702    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -5.6230    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -5.9510    1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164   -4.4584   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -3.7031    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8492    1.8745   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 49  1  0
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 48110  1  0
 45107  1  6
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 43105  1  1
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 42102  1  0
 42103  1  0
 42104  1  0
M  END


  Mrv1533004171516112D          

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    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9237    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8949    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 20 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
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 33 45  1  0  0  0  0
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 31 47  1  0  0  0  0
 14 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C1OC1(C)C)C1CCC23CC12CCC1C2(C)CCC(O)C(C)(C)C2CC(OC2OC(COC(C)=O)C(O)C(O)C2O)C31C

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O10/c1-19(15-22(40)31-34(5,6)48-31)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)47-32-30(44)29(43)28(42)23(46-32)17-45-20(2)39/h19,21-32,40-44H,9-18H2,1-8H3

> <INCHI_KEY>
YJTJWLZANYUOEB-UHFFFAOYSA-N

> <FORMULA>
C38H62O10

> <MOLECULAR_WEIGHT>
678.904

> <EXACT_MASS>
678.434298196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
75.81786256924457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.933502231666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.167077506168365

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206550109392905

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8347272120647199

> <JCHEM_POLAR_SURFACE_AREA>
158.44

> <JCHEM_REFRACTIVITY>
175.3125

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.109  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.215  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.160  -2.485   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.580  -3.912   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.686  -2.275   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.112  -2.855   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.901  -1.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.195  -0.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.559   0.172   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.895   6.657   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.418   8.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.426   9.282   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.910   9.011   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.083  10.189   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.440  11.637   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.599   9.918   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.934   8.376   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.458   9.824   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.927   7.199   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.443   7.470   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.404   5.750   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.397   4.573   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.841   2.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   47                                             
CONECT   15   14   16                                                       
CONECT   16   15   11   14   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   33   46                                                  
CONECT   46   45                                                            
CONECT   47   31   14   19   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
[6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0,.0,.0,]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator
[6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₈H₆₂O₁₀

Average Mass

678.9040 Da

Monoisotopic Mass

678.43430 Da

IUPAC Name

[6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(CC(O)C1OC1(C)C)C1CCC23CC12CCC1C2(C)CCC(O)C(C)(C)C2CC(OC2OC(COC(C)=O)C(O)C(O)C2O)C31C

InChI Identifier

InChI=1S/C38H62O10/c1-19(15-22(40)31-34(5,6)48-31)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)47-32-30(44)29(43)28(42)23(46-32)17-45-20(2)39/h19,21-32,40-44H,9-18H2,1-8H3

InChI Key

YJTJWLZANYUOEB-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

Not Available

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
Cholane-skeleton
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Dialkyl ether
Oxirane
Ether
Acetal
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.19	ALOGPS
logP	2.93	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.31 m³·mol⁻¹	ChemAxon
Polarizability	75.82 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

3765874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0269671)

MOL for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0269671 ([6-({15-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)