NP-MRD: Showing NP-Card for 2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate (NP0178004)

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Record Information

Version

2.0

Created at

2022-09-03 15:55:20 UTC

Updated at

2022-09-03 15:55:20 UTC

NP-MRD ID

NP0178004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate

Description

2-{[3-(Acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate is found in Vangueria agrestis. 2-{[3-(Acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500512D          

 67 70  0  0  0  0            999 V2000
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   -2.8579  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447  -12.3750    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 11 60  1  0  0  0  0
  7 61  1  0  0  0  0
  4 62  1  0  0  0  0
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  2 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

141144  0  0  0  0  0  0  0  0999 V2000
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M  END


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> <DATABASE_ID>
NP0178004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC(C)=CCCC(C)=CCOC2OC(C)C(OC(C)=O)C(OC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)=CCCC(C)=CCO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O21/c1-21(16-18-47)13-11-15-24(4)42(57)65-41-39(66-45-36(55)34(53)31(50)26(6)61-45)32(51)27(7)62-46(41)67-40-37(56)44(63-28(8)38(40)64-29(9)48)58-19-17-22(2)12-10-14-23(3)20-59-43-35(54)33(52)30(49)25(5)60-43/h14-17,25-28,30-41,43-47,49-56H,10-13,18-20H2,1-9H3

> <INCHI_KEY>
JBRRGJXTNQIPEO-UHFFFAOYSA-N

> <FORMULA>
C46H74O21

> <MOLECULAR_WEIGHT>
963.077

> <EXACT_MASS>
962.472259403

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.80986729845888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.3589151866666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204154472113617

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767331949277265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121825854343284

> <JCHEM_POLAR_SURFACE_AREA>
308.51

> <JCHEM_REFRACTIVITY>
234.99380000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate

> <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     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667 -36.960   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000 -36.960   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -36.960   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667 -40.040   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001 -39.270   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001 -37.730   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335 -40.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000 -40.040   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000 -41.580   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667 -41.580   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001 -42.350   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335 -41.580   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -43.890   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335 -44.660   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667 -44.660   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667 -46.200   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001 -46.970   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335 -46.200   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668 -46.970   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002 -46.200   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668 -48.510   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002 -49.280   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335 -49.280   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335 -50.820   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667 -49.280   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334 -43.890   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.000 -44.660   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334 -43.890   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334 -42.350   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.667 -44.660   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667 -46.200   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334 -46.970   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334 -48.510   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.000 -49.280   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.000 -50.820   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -51.590   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.334 -53.130   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334 -48.510   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.001 -43.890   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667 -40.040   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.669 -27.720   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -13.337 -23.100   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   66                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   62                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   61                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   60                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   58                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   58                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34   43                                                  
CONECT   43   42                                                            
CONECT   44   32   26   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   52                                                            
CONECT   57   48                                                            
CONECT   58   24   15   59                                                  
CONECT   59   58                                                            
CONECT   60   11                                                            
CONECT   61    7                                                            
CONECT   62    4   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64    2   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

View in JSmol

Synonyms

Value	Source
2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoic acid	Generator

Chemical Formula

C₄₆H₇₄O₂₁

Average Mass

963.0770 Da

Monoisotopic Mass

962.47226 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC(C)=CCCC(C)=CCOC2OC(C)C(OC(C)=O)C(OC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)=CCCC(C)=CCO)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H74O21/c1-21(16-18-47)13-11-15-24(4)42(57)65-41-39(66-45-36(55)34(53)31(50)26(6)61-45)32(51)27(7)62-46(41)67-40-37(56)44(63-28(8)38(40)64-29(9)48)58-19-17-22(2)12-10-14-23(3)20-59-43-35(54)33(52)30(49)25(5)60-43/h14-17,25-28,30-41,43-47,49-56H,10-13,18-20H2,1-9H3

InChI Key

JBRRGJXTNQIPEO-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
Vangueria agrestis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Oligosaccharide
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Fatty alcohol
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.72	ALOGPS
logP	1.36	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	308.51 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	234.99 m³·mol⁻¹	ChemAxon
Polarizability	101.81 Å³	ChemAxon
Number of Rings	4	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-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate (NP0178004)

MOL for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D MOL for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D SDF for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D-SDF for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

PDB for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D PDB for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

SMILES for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

INCHI for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

Structure for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)

3D Structure for NP0178004 (2-{[3-(acetyloxy)-6-({3,7-dimethyl-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,6-dien-1-yl}oxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 8-hydroxy-2,6-dimethylocta-2,6-dienoate)