NP-MRD: Showing NP-Card for Taccachanfuran C (NP0044617)

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Record Information

Version

2.0

Created at

2022-02-24 21:09:10 UTC

Updated at

2022-02-24 21:09:10 UTC

NP-MRD ID

NP0044617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taccachanfuran C

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222092D          

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M  END


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   -2.0817   -5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -6.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846    0.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -1.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](CC(=O)CCC3=CC=C(O)C=C3)O[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])[C@H](CC(=O)CCC1=CC=C(O)C=C1)O[C@H]2C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H40O9/c1-46-33-20-26(10-19-32(33)45)39-37-35(22-31(44)16-7-24-4-13-28(41)14-5-24)47-38(25-8-17-29(42)18-9-25)36(37)34(48-39)21-30(43)15-6-23-2-11-27(40)12-3-23/h2-5,8-14,17-20,34-42,45H,6-7,15-16,21-22H2,1H3/t34-,35-,36+,37+,38-,39-/m0/s1

> <INCHI_KEY>
XESZXCYBHRTMNV-RUDRNSIGSA-N

> <FORMULA>
C39H40O9

> <MOLECULAR_WEIGHT>
652.74

> <EXACT_MASS>
652.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.07125681971662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,3R,3aS,4S,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-6-(4-hydroxyphenyl)-4-[4-(4-hydroxyphenyl)-2-oxobutyl]-hexahydrofuro[3,4-c]furan-1-yl]-4-(4-hydroxyphenyl)butan-2-one

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.594894413666665

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.40552688697719

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.964660002899453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9055093952514937

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
179.25519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,3R,3aS,4S,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-6-(4-hydroxyphenyl)-4-[4-(4-hydroxyphenyl)-2-oxobutyl]-hexahydrofuro[3,4-c]furan-1-yl]-4-(4-hydroxyphenyl)butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  H   UNK     0       1.465  -3.556   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.476  -3.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.982  -4.277   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.013  -3.132   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.458  -5.741   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.964  -6.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.440  -7.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.410  -8.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.886 -10.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.392 -10.455   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.868 -11.920   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.423  -9.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.947  -7.846   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.995   2.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.465   1.064   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       2.929  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.405   1.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.911   1.785   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.387   3.249   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.942   0.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.448   0.961   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.479  -0.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.985   0.136   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.016  -1.008   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.540  -2.473   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.570  -3.617   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.033  -2.793   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.003  -1.649   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27   43                                             
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    3   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   18                                                       
CONECT   27   17    2   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   29   43                                                       
CONECT   43   42    2   44                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₀O₉

Average Mass

652.7400 Da

Monoisotopic Mass

652.26723 Da

IUPAC Name

1-[(1S,3R,3aS,4S,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-6-(4-hydroxyphenyl)-4-[4-(4-hydroxyphenyl)-2-oxobutyl]-hexahydrofuro[3,4-c]furan-1-yl]-4-(4-hydroxyphenyl)butan-2-one

Traditional Name

1-[(1S,3R,3aS,4S,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-6-(4-hydroxyphenyl)-4-[4-(4-hydroxyphenyl)-2-oxobutyl]-hexahydrofuro[3,4-c]furan-1-yl]-4-(4-hydroxyphenyl)butan-2-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](CC(=O)CCC3=CC=C(O)C=C3)O[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])[C@H](CC(=O)CCC1=CC=C(O)C=C1)O[C@H]2C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C39H40O9/c1-46-33-20-26(10-19-32(33)45)39-37-35(22-31(44)16-7-24-4-13-28(41)14-5-24)47-38(25-8-17-29(42)18-9-25)36(37)34(48-39)21-30(43)15-6-23-2-11-27(40)12-3-23/h2-5,8-14,17-20,34-42,45H,6-7,15-16,21-22H2,1H3/t34-,35-,36+,37+,38-,39-/m0/s1

InChI Key

XESZXCYBHRTMNV-RUDRNSIGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Tacca chantrieri	Linington's dataset npmrd_submissions_20220207	33253561

Chemical Taxonomy

Classification

Not classified

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	5.21	ALOGPS
logP	6.59	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.26 m³·mol⁻¹	ChemAxon
Polarizability	71.07 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Showing NP-Card for Taccachanfuran C (NP0044617)

MOL for NP0044617 (Taccachanfuran C)

3D MOL for NP0044617 (Taccachanfuran C)

3D SDF for NP0044617 (Taccachanfuran C)

3D-SDF for NP0044617 (Taccachanfuran C)

PDB for NP0044617 (Taccachanfuran C)

3D PDB for NP0044617 (Taccachanfuran C)

SMILES for NP0044617 (Taccachanfuran C)

INCHI for NP0044617 (Taccachanfuran C)

Structure for NP0044617 (Taccachanfuran C)

3D Structure for NP0044617 (Taccachanfuran C)