NP-MRD: Showing NP-Card for Wikstrocin A (NP0044597)

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Record Information

Version

2.0

Created at

2022-02-24 21:08:18 UTC

Updated at

2022-02-24 21:08:18 UTC

NP-MRD ID

NP0044597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wikstrocin A

Description

Wikstrocin a belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. Thus, wikstrocin a is considered to be an isoprenoid. Based on a literature review very few articles have been published on Wikstrocin a.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222082D          

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M  END

     RDKit          3D

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M  END


  Mrv1652302242222082D          

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   -0.1763   -4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -2.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -2.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.9797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1743   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.1026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7685   -2.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -2.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1105   -3.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -2.8171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8832   -3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7082   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -1.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1852   -0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -1.3881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9313   -0.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.0021    0.0000 C   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  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  2  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  2  0  0  0  0
 32 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@]3([H])[C@@H](O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C3=CC=CC=C3)[C@@]1(OC(=O)CCCCCCC)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O9/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(38)23(19-36)18-33(41)24(17-20(2)29(33)39)34(26,42)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,38,41-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1

> <INCHI_KEY>
PHUYHZVUYBGTQF-PUZDGFOXSA-N

> <FORMULA>
C35H46O9

> <MOLECULAR_WEIGHT>
610.744

> <EXACT_MASS>
610.314183061

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5043247967496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,9R,10R,11R,13S,14R,15R)-1,6,9-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.045574806666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.715649741004984

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.248621180681143

> <JCHEM_PKA_STRONGEST_BASIC>
-2.768240764401142

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
163.64550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,9R,10R,11R,13S,14R,15R)-1,6,9-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate

> <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  C   UNK     0       2.926 -10.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.472  -9.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.015  -8.686   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.245  -9.572   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.396  -7.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.509  -6.692   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       1.462  -5.563   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       1.038  -7.146   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.329  -7.855   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.235  -6.279   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.350  -4.743   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.783  -4.180   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.987  -5.140   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.779  -3.695   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.325  -2.224   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.302  -3.925   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       1.435  -5.197   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       3.072  -5.259   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.940  -6.531   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.612  -5.259   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.382  -6.592   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.382  -3.925   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.922  -3.925   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.692  -5.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.232  -5.259   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.002  -3.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.542  -3.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.312  -5.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.542  -6.592   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.002  -6.592   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.922  -6.592   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.612  -2.591   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.946  -1.821   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.279  -2.591   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.613  -1.821   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.947  -2.591   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.280  -1.821   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.614  -2.591   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.948  -1.821   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.281  -2.591   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.615  -1.821   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.755  -4.056   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.072  -2.591   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       1.738  -1.821   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       3.842  -1.258   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.959   0.004   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.725   0.004   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   43                                             
CONECT   17   16                                                            
CONECT   18   16    6   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   24                                                            
CONECT   32   22   33   43   45                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   34                                                            
CONECT   43   32   16   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   32   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₉

Average Mass

610.7440 Da

Monoisotopic Mass

610.31418 Da

IUPAC Name

(1R,2S,6R,9R,10R,11R,13S,14R,15R)-1,6,9-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate

Traditional Name

(1R,2S,6R,9R,10R,11R,13S,14R,15R)-1,6,9-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@]3([H])[C@@H](O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C3=CC=CC=C3)[C@@]1(OC(=O)CCCCCCC)C2(C)C

InChI Identifier

InChI=1S/C35H46O9/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(38)23(19-36)18-33(41)24(17-20(2)29(33)39)34(26,42)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,38,41-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1

InChI Key

PHUYHZVUYBGTQF-PUZDGFOXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, 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
Wikstroemia scytophylla	Linington's dataset npmrd_submissions_20220207	33172265

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.82	ALOGPS
logP	4.05	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163.65 m³·mol⁻¹	ChemAxon
Polarizability	66.5 Å³	ChemAxon
Number of Rings	5	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

113385738

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

Showing NP-Card for Wikstrocin A (NP0044597)

MOL for NP0044597 (Wikstrocin A)

3D MOL for NP0044597 (Wikstrocin A)

3D SDF for NP0044597 (Wikstrocin A)

3D-SDF for NP0044597 (Wikstrocin A)

PDB for NP0044597 (Wikstrocin A)

3D PDB for NP0044597 (Wikstrocin A)

SMILES for NP0044597 (Wikstrocin A)

INCHI for NP0044597 (Wikstrocin A)

Structure for NP0044597 (Wikstrocin A)

3D Structure for NP0044597 (Wikstrocin A)