NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0209616)

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Record Information

Version

2.0

Created at

2022-09-05 07:05:55 UTC

Updated at

2022-09-05 07:05:55 UTC

NP-MRD ID

NP0209616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-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-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Ilex crenata. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-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-icosahydropicene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518372D          

 68 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

146153  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171518372D          

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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 58 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(O)C(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)OCC(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H78O19/c1-22(52)63-38-37(67-40-35(58)33(56)31(54)25(19-50)64-40)24(53)21-62-42(38)66-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-30-39(60)44(2,3)15-17-49(30,18-16-47(23,48)7)43(61)68-41-36(59)34(57)32(55)26(20-51)65-41/h9,24-42,50-51,53-60H,10-21H2,1-8H3

> <INCHI_KEY>
ZQSDRTNQZNAHGK-UHFFFAOYSA-N

> <FORMULA>
C49H78O19

> <MOLECULAR_WEIGHT>
971.144

> <EXACT_MASS>
970.513730292

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.56357462137767

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
0.7036970640000018

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.38914645039765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.886208355754853

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0634732342712514

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
235.5098000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-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                                  
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HETATM    2  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.596   4.771   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      15.964  -5.898   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.274  -7.232   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      19.044  -5.898   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      12.114  -7.232   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   56                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14   49                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   33                                             
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   31   35                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   16   21   34                                             
CONECT   34   33                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
CONECT   49   13    8   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    6   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    5   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   67                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   58   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₉H₇₈O₁₉

Average Mass

971.1440 Da

Monoisotopic Mass

970.51373 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(O)C(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)OCC(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C49H78O19/c1-22(52)63-38-37(67-40-35(58)33(56)31(54)25(19-50)64-40)24(53)21-62-42(38)66-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-30-39(60)44(2,3)15-17-49(30,18-16-47(23,48)7)43(61)68-41-36(59)34(57)32(55)26(20-51)65-41/h9,24-42,50-51,53-60H,10-21H2,1-8H3

InChI Key

ZQSDRTNQZNAHGK-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
Ilex crenata	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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	2.03	ALOGPS
logP	0.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	235.51 m³·mol⁻¹	ChemAxon
Polarizability	103.56 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

85118611

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-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0209616)

MOL for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0209616 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)