NP-MRD: Showing NP-Card for Wikstrocin B (NP0044598)

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Record Information

Version

2.0

Created at

2022-02-24 21:08:20 UTC

Updated at

2026-02-14 12:10:20 UTC

NP-MRD ID

NP0044598

Natural Product DOI

https://doi.org/10.57994/6849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wikstrocin B

Description

Wikstrocin b belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. Thus, wikstrocin b is considered to be an isoprenoid. Wikstrocin B was first documented in 2020 (PMID: 33172265). Based on a literature review very few articles have been published on Wikstrocin b.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222082D          

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M  END

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M  END


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   -0.1873   -2.5408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9757   -2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -2.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -1.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.1026    0.0000 C   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  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
 33 41  2  0  0  0  0
 31 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C3=C[C@](O)(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/c1-6-7-8-9-13-16-26(37)44-35-27(31(35,4)5)24-18-32(40,20-36)19-33(41)25(17-21(2)28(33)38)34(24,42)22(3)29(35)43-30(39)23-14-11-10-12-15-23/h10-12,14-15,17-18,22,25,27,29,36,40-42H,6-9,13,16,19-20H2,1-5H3/t22-,25-,27-,29-,32-,33-,34-,35-/m1/s1

> <INCHI_KEY>
ZXDQDKMZRZAECO-FVCLZUETSA-N

> <FORMULA>
C35H46O9

> <MOLECULAR_WEIGHT>
610.744

> <EXACT_MASS>
610.314183061

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61621712439211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.080689105666666

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.349094020396603

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.470171360520798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093506315824394

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
163.63630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,8S,11S,13S,14R,15R)-1,6,8-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,9-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  O   UNK     0      -0.245  -9.572   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.015  -8.686   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.472  -9.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.926 -10.655   0.000  0.00  0.00           C+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      -1.821  -5.197   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.950  -4.149   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.120  -3.409   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.779  -3.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.302  -3.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.072  -5.259   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.940  -6.531   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.612  -5.259   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.382  -6.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.382  -3.925   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.922  -3.925   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.692  -5.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.232  -5.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.002  -3.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.542  -3.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.312  -5.259   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.542  -6.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.002  -6.592   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.922  -6.592   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.612  -2.591   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.946  -1.821   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.279  -2.591   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.613  -1.821   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.947  -2.591   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.280  -1.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.614  -2.591   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.948  -1.821   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.281  -2.591   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.615  -1.821   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.755  -4.056   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.072  -2.591   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       1.738  -1.821   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       3.842  -1.258   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.959   0.004   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.725   0.004   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   17                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   14   15                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16    6   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   23                                                            
CONECT   31   21   32   42   44                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   33                                                            
CONECT   42   31   16   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   31   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₉

Average Mass

610.7440 Da

Monoisotopic Mass

610.31418 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@]12C3=C[C@](O)(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/c1-6-7-8-9-13-16-26(37)44-35-27(31(35,4)5)24-18-32(40,20-36)19-33(41)25(17-21(2)28(33)38)34(24,42)22(3)29(35)43-30(39)23-14-11-10-12-15-23/h10-12,14-15,17-18,22,25,27,29,36,40-42H,6-9,13,16,19-20H2,1-5H3/t22-,25-,27-,29-,32-,33-,34-,35-/m1/s1

InChI Key

ZXDQDKMZRZAECO-FVCLZUETSA-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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Wikstroemia scytophylla		Not Available
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
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	3.7	ALOGPS
logP	4.08	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-3.1	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	163.64 m³·mol⁻¹	ChemAxon
Polarizability	65.62 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

113385739

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

Otsuki K, Zhang M, Yamamoto A, Tsuji M, Tejima M, Bai ZS, Zhou D, Huang L, Chen CH, Lee KH, Li N, Li W, Koike K: Anti-HIV Tigliane Diterpenoids from Wikstroemia scytophylla. J Nat Prod. 2020 Dec 24;83(12):3584-3590. doi: 10.1021/acs.jnatprod.0c00700. Epub 2020 Nov 10. [PubMed:33172265 ]
DOI: 10.1021/acs.jnatprod.0c00700
PMID: 33172265

Showing NP-Card for Wikstrocin B (NP0044598)

MOL for NP0044598 (Wikstrocin B)

3D MOL for NP0044598 (Wikstrocin B)

3D SDF for NP0044598 (Wikstrocin B)

3D-SDF for NP0044598 (Wikstrocin B)

PDB for NP0044598 (Wikstrocin B)

3D PDB for NP0044598 (Wikstrocin B)

SMILES for NP0044598 (Wikstrocin B)

INCHI for NP0044598 (Wikstrocin B)

Structure for NP0044598 (Wikstrocin B)

3D Structure for NP0044598 (Wikstrocin B)