NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate (NP0282976)

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Record Information

Version

2.0

Created at

2022-09-09 10:01:46 UTC

Updated at

2022-09-09 10:01:46 UTC

NP-MRD ID

NP0282976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate

Description

3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,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-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,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-icosahydropicene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171510042D          

 64 71  0  0  0  0            999 V2000
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   10.2020   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    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  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
M  END

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
   -5.0001   -3.1544   -3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2733   -0.4076   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4712    0.3265   -0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0282976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-21-10-15-47(42(58)64-40-37(57)35(55)33(53)26(19-49)61-40)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-41-38(31(51)24(50)20-59-41)63-39-36(56)34(54)32(52)25(18-48)60-39/h8,21-22,24-41,48-57H,9-20H2,1-7H3

> <INCHI_KEY>
XAHAMCWHNGNRCT-UHFFFAOYSA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.108

> <EXACT_MASS>
912.508250987

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.0329991882318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,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-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.4024009670000006

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.330609868438259

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.854779761914736

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774588363927

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
224.99330000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

> <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      -0.206  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.274  -8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.044  -7.136   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.354  -5.803   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.894  -5.803   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.354  -8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.894  -8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.584  -9.804   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.354 -11.137   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.044  -9.804   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.274 -11.137   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.596 -15.138   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   48   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   46                                             
CONECT    9    8                                                            
CONECT   10    8   11   48                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15   16   43                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   18   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   14   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    8   13   47                                             
CONECT   47   46                                                            
CONECT   48   10    5   49                                                  
CONECT   49   48    2   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   56   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   54   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,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-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₄₇H₇₆O₁₇

Average Mass

913.1080 Da

Monoisotopic Mass

912.50825 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,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-icosahydropicene-4a-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H76O17/c1-21-10-15-47(42(58)64-40-37(57)35(55)33(53)26(19-49)61-40)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-41-38(31(51)24(50)20-59-41)63-39-36(56)34(54)32(52)25(18-48)60-39/h8,21-22,24-41,48-57H,9-20H2,1-7H3

InChI Key

XAHAMCWHNGNRCT-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	1.85	ALOGPS
logP	1.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	224.99 m³·mol⁻¹	ChemAxon
Polarizability	98.03 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

85396951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate (NP0282976)

MOL for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

3D MOL for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

3D SDF for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

3D-SDF for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

PDB for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

3D PDB for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

SMILES for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

INCHI for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

Structure for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)

3D Structure for NP0282976 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate)