NP-MRD: Showing NP-Card for Trifuhalol A octaacetate (NP0082637)

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Record Information

Version

2.0

Created at

2022-04-29 03:43:08 UTC

Updated at

2022-04-29 03:43:08 UTC

NP-MRD ID

NP0082637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trifuhalol A octaacetate

Description

NSC631354 belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Trifuhalol A octaacetate is found in Carpophyllum angustifolium, Carpophyllum maschalocarpum, Chorda filum, Cystoseira baccata, Halidrys siliquosa and Sargassum muticum. NSC631354 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503442D          

 52 54  0  0  0  0            999 V2000
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  5 52  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241503442D          

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   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   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
   -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
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   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
   -5.0013   -6.1875    0.0000 O   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
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   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
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 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
 35 40  2  0  0  0  0
 23 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  2  0  0  0  0
 14 46  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  2  0  0  0  0
  5 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O18/c1-15(35)43-23-9-28(46-18(4)38)33(29(10-23)47-19(5)39)52-25-13-30(48-20(6)40)34(31(14-25)49-21(7)41)51-24-11-26(44-16(2)36)32(50-22(8)42)27(12-24)45-17(3)37/h9-14H,1-8H3

> <INCHI_KEY>
FXVSSYLCUMZXFK-UHFFFAOYSA-N

> <FORMULA>
C34H30O18

> <MOLECULAR_WEIGHT>
726.596

> <EXACT_MASS>
726.143214126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.64483667315267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenyl acetate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
1.8319079766666664

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.48488648462028

> <JCHEM_POLAR_SURFACE_AREA>
228.85999999999993

> <JCHEM_REFRACTIVITY>
167.5988

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   23                                                       
CONECT   41   21   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   14                                                       
CONECT   47   12   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47    5                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀O₁₈

Average Mass

726.5960 Da

Monoisotopic Mass

726.14321 Da

IUPAC Name

3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenyl acetate

Traditional Name

3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C34H30O18/c1-15(35)43-23-9-28(46-18(4)38)33(29(10-23)47-19(5)39)52-25-13-30(48-20(6)40)34(31(14-25)49-21(7)41)51-24-11-26(44-16(2)36)32(50-22(8)42)27(12-24)45-17(3)37/h9-14H,1-8H3

InChI Key

FXVSSYLCUMZXFK-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Carpophyllum angustifolium	Chromalveolata	KNApSAcK
Carpophyllum maschalocarpum	LOTUS Database	35616633
Chorda filum	Chromalveolata	KNApSAcK
Gongolaria baccata	LOTUS Database	35616633
Halidrys siliquosa	Chromalveolata	KNApSAcK
Sargassum muticum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Diphenylether
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.18	ALOGPS
logP	1.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	228.86 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	167.6 m³·mol⁻¹	ChemAxon
Polarizability	69.64 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

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

314880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trifuhalol A octaacetate (NP0082637)

MOL for NP0082637 (Trifuhalol A octaacetate)

3D MOL for NP0082637 (Trifuhalol A octaacetate)

3D SDF for NP0082637 (Trifuhalol A octaacetate)

3D-SDF for NP0082637 (Trifuhalol A octaacetate)

PDB for NP0082637 (Trifuhalol A octaacetate)

3D PDB for NP0082637 (Trifuhalol A octaacetate)

SMILES for NP0082637 (Trifuhalol A octaacetate)

INCHI for NP0082637 (Trifuhalol A octaacetate)

Structure for NP0082637 (Trifuhalol A octaacetate)

3D Structure for NP0082637 (Trifuhalol A octaacetate)