NP-MRD: Showing NP-Card for wikstrotoxin d (NP0259723)

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Record Information

Version

2.0

Created at

2022-09-08 01:41:25 UTC

Updated at

2022-09-08 01:41:25 UTC

NP-MRD ID

NP0259723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wikstrotoxin d

Description

Simplexin belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. wikstrotoxin d is found in Daphne genkwa, Pimelea simplex and Stellera chamaejasme. wikstrotoxin d was first documented in 2010 (PMID: 21049973). Based on a literature review a significant number of articles have been published on Simplexin (PMID: 32730770) (PMID: 26393897) (PMID: 26102551) (PMID: 35977604) (PMID: 34184103) (PMID: 25535086).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203412D          

 38 43  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082203412D          

 38 43  0  0  1  0            999 V2000
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   -4.9281    4.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    2.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6208    2.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0583    2.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    2.4303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9643    1.8703    0.0000 O   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
  4  2  1  6  0  0  0
  4  5  1  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
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 21 20  1  1  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 36  1  6  0  0  0
 30 37  1  0  0  0  0
  8 37  1  0  0  0  0
 10 38  1  0  0  0  0
  4 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
JAQJQYMDHBSCKO-JDVVNZBPSA-N

> <FORMULA>
C30H44O8

> <MOLECULAR_WEIGHT>
532.674

> <EXACT_MASS>
532.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.84305605399715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one

> <JCHEM_LOGP>
4.583891039666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.3279074081249

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.64648895264835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497130702329956

> <JCHEM_POLAR_SURFACE_AREA>
117.98

> <JCHEM_REFRACTIVITY>
139.12169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.385   1.696   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.284   2.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.002   1.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.186   4.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.588   3.706   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.304   5.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.844   4.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.719   5.826   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.321   4.558   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.890   4.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.443   5.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.777   4.721   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.111   5.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.444   4.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.778   5.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.112   4.721   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.445   5.491   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.779   4.721   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.113   5.491   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.233   6.206   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.835   6.342   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.203   7.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.647   7.822   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.996   8.564   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.965   7.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.503   7.108   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.199   8.482   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.163   5.497   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.625   5.014   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.093   4.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.575   3.972   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.428   2.887   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.840   2.274   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.101   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.955   0.571   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.947   3.124   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.560   4.537   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.800   3.491   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21   38                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   22   37                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   20   38                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20    4   22                                                  
CONECT   22   21    8   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23   26   28                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30    8                                                  
CONECT   38   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₈

Average Mass

532.6740 Da

Monoisotopic Mass

532.30362 Da

IUPAC Name

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-5-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C

InChI Identifier

InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1

InChI Key

JAQJQYMDHBSCKO-JDVVNZBPSA-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
Daphne genkwa	LOTUS Database	35616633
Pimelea simplex	LOTUS Database	35616633
Stellera chamaejasme	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Ortho ester
Meta-dioxane
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Orthocarboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.58	ChemAxon
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.12 m³·mol⁻¹	ChemAxon
Polarizability	59.84 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

C00003482

Chemspider ID

106372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gordon RJ, Hungerford NL, Laycock B, Fletcher MT: A review on Pimelea poisoning of livestock. Toxicon. 2020 Oct 30;186:46-57. doi: 10.1016/j.toxicon.2020.07.023. Epub 2020 Jul 28. [PubMed:32730770 ]
Guo J, Tian J, Yao G, Zhu H, Xue Y, Luo Z, Zhang J, Zhang Y, Zhang Y: Three new 1alpha-alkyldaphnane-type diterpenoids from the flower buds of Wikstroemia chamaedaphne. Fitoterapia. 2015 Oct;106:242-6. doi: 10.1016/j.fitote.2015.09.017. Epub 2015 Sep 21. [PubMed:26393897 ]
Kulakowski D, Kitalong C, Negrin A, Tadao VR, Balick MJ, Kennelly EJ: Traditional preparation of Phaleria nisidai, a Palauan tea, reduces exposure to toxic daphnane-type diterpene esters while maintaining immunomodulatory activity. J Ethnopharmacol. 2015 Sep 15;173:273-9. doi: 10.1016/j.jep.2015.06.023. Epub 2015 Jun 20. [PubMed:26102551 ]
Hayes PY, Chow S, Somerville MJ, Fletcher MT, De Voss JJ: Daphnane- and tigliane-type diterpenoid esters and orthoesters from Pimelea elongata. J Nat Prod. 2010 Nov 29;73(11):1907-13. doi: 10.1021/np1005746. Epub 2010 Nov 4. [PubMed:21049973 ]
Guo R, Li Q, Mi SH, Jia SH, Yao GD, Lin B, Huang XX, Liu YY, Song SJ: Target isolation of cytotoxic diterpenoid esters and orthoesters from Daphne tangutica maxim based on molecular networking. Phytochemistry. 2022 Nov;203:113358. doi: 10.1016/j.phytochem.2022.113358. Epub 2022 Aug 14. [PubMed:35977604 ]
Yuan Y, Hungerford NL, Gauthier E, Ouwerkerk D, Yong KWL, Fletcher MT, Laycock B: Extraction and determination of the Pimelea toxin simplexin in complex plant-polymer biocomposites using ultrahigh-performance liquid chromatography coupled with quadrupole Orbitrap mass spectrometry. Anal Bioanal Chem. 2021 Aug;413(20):5121-5133. doi: 10.1007/s00216-021-03475-5. Epub 2021 Jun 29. [PubMed:34184103 ]
Namukobe J, Kiremire BT, Byamukama R, Kasenene JM, Akala HM, Kamau E, Dumontet V: Antiplasmodial compounds from the stem bark of Neoboutonia macrocalyx pax. J Ethnopharmacol. 2015 Mar 13;162:317-22. doi: 10.1016/j.jep.2014.12.018. Epub 2014 Dec 19. [PubMed:25535086 ]
Kulakowski DM, Wu SB, Balick MJ, Kennelly EJ: Merging bioactivity with liquid chromatography-mass spectrometry-based chemometrics to identify minor immunomodulatory compounds from a Micronesian adaptogen, Phaleria nisidai. J Chromatogr A. 2014 Oct 17;1364:74-82. doi: 10.1016/j.chroma.2014.08.049. Epub 2014 Aug 20. [PubMed:25218635 ]
Fletcher MT, Chow S, Ossedryver SM: Effect of increasing low-dose simplexin exposure in cattle consuming Pimelea trichostachya. J Agric Food Chem. 2014 Jul 30;62(30):7402-6. doi: 10.1021/jf5005644. Epub 2014 Jul 3. [PubMed:24823868 ]
Wu SL, Su JH, Huang CY, Tai CJ, Sung PJ, Liaw CC, Sheu JH: Simplexins P-S, eunicellin-based diterpenes from the soft coral Klyxum simplex. Mar Drugs. 2012 Jun;10(6):1203-1211. doi: 10.3390/md10061203. Epub 2012 May 25. [PubMed:22822367 ]
LOTUS database [Link]

Showing NP-Card for wikstrotoxin d (NP0259723)

MOL for NP0259723 (wikstrotoxin d)

3D MOL for NP0259723 (wikstrotoxin d)

3D SDF for NP0259723 (wikstrotoxin d)

3D-SDF for NP0259723 (wikstrotoxin d)

PDB for NP0259723 (wikstrotoxin d)

3D PDB for NP0259723 (wikstrotoxin d)

SMILES for NP0259723 (wikstrotoxin d)

INCHI for NP0259723 (wikstrotoxin d)

Structure for NP0259723 (wikstrotoxin d)

3D Structure for NP0259723 (wikstrotoxin d)