NP-MRD: Showing NP-Card for 3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate (NP0292797)

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Record Information

Version

2.0

Created at

2022-09-10 00:29:56 UTC

Updated at

2022-09-10 00:29:56 UTC

NP-MRD ID

NP0292797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate

Description

3,5-Dihydroxy-2-({3-hydroxy-2-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl}oxy)-6-methyloxan-4-yl 2-methylbut-2-enoate 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. 3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate is found in Melampodium divaricatum. 3,5-Dihydroxy-2-({3-hydroxy-2-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl}oxy)-6-methyloxan-4-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505212D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251505212D          

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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 39 42  1  0  0  0  0
 14 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C(C)OC(OC2=C(O)C(C)=CC=C2C(C)C)C(O)C1OC1OC(C)C(O)C(OC(=O)C(C)=CC)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O12/c1-10-15(5)29(37)41-25-19(9)40-32(43-26-20(14(3)4)13-12-17(7)21(26)33)24(36)28(25)44-31-23(35)27(22(34)18(8)39-31)42-30(38)16(6)11-2/h10-14,18-19,22-25,27-28,31-36H,1-9H3

> <INCHI_KEY>
PBHZEXVFACTVIQ-UHFFFAOYSA-N

> <FORMULA>
C32H46O12

> <MOLECULAR_WEIGHT>
622.708

> <EXACT_MASS>
622.298926921

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.02811428739238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-2-({3-hydroxy-2-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl}oxy)-6-methyloxan-4-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.605336376333332

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.009810616068483

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.2849976913518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272453532954207

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
158.38170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   19   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   16   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   14    8   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
3,5-Dihydroxy-2-({3-hydroxy-2-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl}oxy)-6-methyloxan-4-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₂H₄₆O₁₂

Average Mass

622.7080 Da

Monoisotopic Mass

622.29893 Da

IUPAC Name

3,5-dihydroxy-2-({3-hydroxy-2-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl}oxy)-6-methyloxan-4-yl 2-methylbut-2-enoate

Traditional Name

3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C(C)OC(OC2=C(O)C(C)=CC=C2C(C)C)C(O)C1OC1OC(C)C(O)C(OC(=O)C(C)=CC)C1O

InChI Identifier

InChI=1S/C32H46O12/c1-10-15(5)29(37)41-25-19(9)40-32(43-26-20(14(3)4)13-12-17(7)21(26)33)24(36)28(25)44-31-23(35)27(22(34)18(8)39-31)42-30(38)16(6)11-2/h10-14,18-19,22-25,27-28,31-36H,1-9H3

InChI Key

PBHZEXVFACTVIQ-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
Melampodium divaricatum	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

Terpene glycoside
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
Phenol ether
Phenoxy compound
O-cresol
Fatty acid ester
Toluene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	4.25	ALOGPS
logP	5.61	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	158.38 m³·mol⁻¹	ChemAxon
Polarizability	66.03 Å³	ChemAxon
Number of Rings	3	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

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References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate (NP0292797)

MOL for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

3D MOL for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

3D SDF for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

3D-SDF for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

PDB for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

3D PDB for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

SMILES for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

INCHI for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

Structure for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)

3D Structure for NP0292797 (3,5-dihydroxy-2-{[3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-[(2-methylbut-2-enoyl)oxy]oxan-4-yl]oxy}-6-methyloxan-4-yl 2-methylbut-2-enoate)