NP-MRD: Showing NP-Card for 10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate (NP0215739)

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Record Information

Version

2.0

Created at

2022-09-05 15:27:19 UTC

Updated at

2022-09-05 15:27:19 UTC

NP-MRD ID

NP0215739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate

Description

10-[(5-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate is found in Anagallis arvensis. 10-[(5-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519132D          

 66 73  0  0  0  0            999 V2000
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 17 18  1  0  0  0  0
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  7 54  1  0  0  0  0
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 65 66  1  0  0  0  0
M  END

     RDKit          3D

144151  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004191519132D          

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M  END
> <DATABASE_ID>
NP0215739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC23C)C2CC(C)(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O18/c1-22(51)62-32-17-47(8)23(24-15-43(2,3)16-30(53)48(24,32)21-50)9-10-29-45(6)13-12-31(44(4,5)28(45)11-14-46(29,47)7)65-40-38(59)35(56)27(20-61-40)64-42-39(36(57)34(55)26(18-49)63-42)66-41-37(58)33(54)25(52)19-60-41/h9,24-42,49-50,52-59H,10-21H2,1-8H3

> <INCHI_KEY>
DVULXMQVCRHLLD-UHFFFAOYSA-N

> <FORMULA>
C48H78O18

> <MOLECULAR_WEIGHT>
943.134

> <EXACT_MASS>
942.518815672

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.37913625754311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-yl acetate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.05003590100000116

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.374467987442038

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.889305290929077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0099448413757752

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
231.17940000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.104   7.438   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.274  -4.565   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.044  -3.231   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.894  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.584  -8.566   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.584 -11.233   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.354 -12.567   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.044 -11.233   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.274 -12.567   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.274  -9.899   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.088   4.343   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   54                                             
CONECT    8    7                                                            
CONECT    9    7   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   54                                                  
CONECT   13   12   14   15   51                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   48                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
CONECT   44   22   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   19   47                                                  
CONECT   47   46                                                            
CONECT   48   17   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   13   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    7   12   55                                             
CONECT   55   54                                                            
CONECT   56    9   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    5   56   65                                             
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-yl acetic acid	Generator

Chemical Formula

C₄₈H₇₈O₁₈

Average Mass

943.1340 Da

Monoisotopic Mass

942.51882 Da

IUPAC Name

10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC23C)C2CC(C)(C)CC(O)C12CO

InChI Identifier

InChI=1S/C48H78O18/c1-22(51)62-32-17-47(8)23(24-15-43(2,3)16-30(53)48(24,32)21-50)9-10-29-45(6)13-12-31(44(4,5)28(45)11-14-46(29,47)7)65-40-38(59)35(56)27(20-61-40)64-42-39(36(57)34(55)26(18-49)63-42)66-41-37(58)33(54)25(52)19-60-41/h9,24-42,49-50,52-59H,10-21H2,1-8H3

InChI Key

DVULXMQVCRHLLD-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
Anagallis arvensis	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
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
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	1.69	ALOGPS
logP	0.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	231.18 m³·mol⁻¹	ChemAxon
Polarizability	101.38 Å³	ChemAxon
Number of Rings	8	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 10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate (NP0215739)

MOL for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

3D MOL for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

3D SDF for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

3D-SDF for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

PDB for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

3D PDB for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

SMILES for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

INCHI for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

Structure for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)

3D Structure for NP0215739 (10-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-4-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-5-yl acetate)