NP-MRD: Showing NP-Card for 2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0260679)

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Record Information

Version

2.0

Created at

2022-09-08 02:54:40 UTC

Updated at

2022-09-08 02:54:40 UTC

NP-MRD ID

NP0260679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-({4,5-Dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-hexadecahydro-1H-spiro[chrysene-2,3'-oxane]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol is found in Impatiens balsamina. 2-({4,5-Dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-hexadecahydro-1H-spiro[chrysene-2,3'-oxane]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261504332D          

 55 61  0  0  0  0            999 V2000
    8.0744   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809    0.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1033    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5631   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8776    0.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    2.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    1.0662    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  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 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
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 16 50  1  0  0  0  0
 50 51  1  0  0  0  0
 13 52  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  0  0  0  0
  5 55  1  0  0  0  0
M  END

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
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    3.1186   -1.3801    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8687    0.2389   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.1605   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    0.7981   -1.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0246    0.2520    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7984   -1.3872    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    0.1333    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    1.4968    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -1.8143   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.8863    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.6907    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261504332D          

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M  END
> <DATABASE_ID>
NP0260679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O14/c1-21(16-42)24-8-13-41(20-52-24)15-14-39(4)22(34(41)50)6-7-27-37(2)11-10-28(38(3,19-44)26(37)9-12-40(27,39)5)54-36-33(29(46)23(45)18-51-36)55-35-32(49)31(48)30(47)25(17-43)53-35/h21-36,42-50H,6-20H2,1-5H3

> <INCHI_KEY>
VOMHKVYLIPRDMS-UHFFFAOYSA-N

> <FORMULA>
C41H70O14

> <MOLECULAR_WEIGHT>
786.997

> <EXACT_MASS>
786.476556934

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.11493270198199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-hexadecahydro-1H-spiro[chrysene-2,3'-oxane]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.40659821799999885

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.755216936615387

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.113152586627999

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857236634159266

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999997

> <JCHEM_REFRACTIVITY>
196.80210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1H-spiro[chrysene-2,3'-oxane]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      15.072  -1.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.485   0.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.425   1.584   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.951   1.380   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.959   0.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.019  -0.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.493  -0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.906   0.973   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.319   2.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.792   2.600   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.853   1.380   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.265   2.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.440  -0.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.500  -1.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.974  -1.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.387   0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.860   0.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.447  -0.857   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.921  -0.654   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.394  -0.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.193   0.973   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.719   1.177   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.659  -0.044   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.072  -1.467   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.011  -2.688   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.538  -2.484   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.477  -3.704   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.125  -1.060   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.651  -0.857   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.185   0.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.772   1.584   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.299   1.787   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.238   0.567   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.765   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.704  -0.450   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.117  -1.874   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.352   2.194   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.878   2.397   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.413   3.414   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.000   4.838   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.886   3.211   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.947   4.431   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.747   2.194   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.212   3.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.618   2.907   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.683   4.446   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.273   1.990   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.212   3.211   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.739   3.007   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.326   1.584   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.369   3.123   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.966  -0.247   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.553  -1.671   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.845   2.194   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.372   1.990   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   52   54                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   50                                             
CONECT   12   11                                                            
CONECT   13   11   14   52                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18   19   47                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   21   44   45   47                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   43   17   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   11   16   51                                             
CONECT   51   50                                                            
CONECT   52   13    8   53                                                  
CONECT   53   52                                                            
CONECT   54    8   55                                                       
CONECT   55   54    5                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀O₁₄

Average Mass

786.9970 Da

Monoisotopic Mass

786.47656 Da

IUPAC Name

2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-hexadecahydro-1H-spiro[chrysene-2,3'-oxane]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1H-spiro[chrysene-2,3'-oxane]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(CO)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2O)CO1

InChI Identifier

InChI=1S/C41H70O14/c1-21(16-42)24-8-13-41(20-52-24)15-14-39(4)22(34(41)50)6-7-27-37(2)11-10-28(38(3,19-44)26(37)9-12-40(27,39)5)54-36-33(29(46)23(45)18-51-36)55-35-32(49)31(48)30(47)25(17-43)53-35/h21-36,42-50H,6-20H2,1-5H3

InChI Key

VOMHKVYLIPRDMS-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
Impatiens balsamina	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Ether
Acetal
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
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	1.03	ALOGPS
logP	0.41	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	196.8 m³·mol⁻¹	ChemAxon
Polarizability	86.11 Å³	ChemAxon
Number of Rings	7	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 2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0260679)

MOL for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0260679 (2-({4,5-dihydroxy-2-[7-(hydroxymethyl)-6'-(1-hydroxypropan-2-yl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-1-oloxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)