NP-MRD: Showing NP-Card for methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate (NP0231045)

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Record Information

Version

2.0

Created at

2022-09-06 11:43:00 UTC

Updated at

2022-09-06 11:43:00 UTC

NP-MRD ID

NP0231045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate

Description

Dihydroplakortin belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate is found in Plakortis simplex. methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate was first documented in 2002 (PMID: 12461008). Based on a literature review a small amount of articles have been published on Dihydroplakortin (PMID: 28273803) (PMID: 21761935) (PMID: 20199093) (PMID: 20135043).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -4.9791    1.6294   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    1.5915   -1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    0.2644   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -0.9125   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -1.1379   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5206   -0.3617    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    1.0664    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.3628   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -1.6179    0.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1835   -2.8062    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.8210   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -1.4195    0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8513   -1.8659    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -1.4266    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.0700    0.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2449    0.8151   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    2.2791    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    3.0241   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    2.8495    1.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    4.2692    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    0.4037    0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.4953    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    1.0518   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944    2.7031   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263    1.3933   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    2.2284   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    2.2739   -2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469    0.0349   -3.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.3888   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -1.1722   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.8268   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.2250   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.8572    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -0.5455    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    1.4852    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    1.6614    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    1.3544    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -2.2285   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.4976   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -3.0957    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -3.6908    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -2.6459    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.0679   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -2.8571   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.8852    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -2.9770    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.4760   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.6378    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -2.3295    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.0632    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    0.4206    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.4782    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.6147   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    4.5801    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    4.7283    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    4.6470    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  0
 16 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
M  END


  Mrv1652309062213432D          

 22 22  0  0  1  0            999 V2000
    1.0266   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -3.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8844   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -3.4465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7831   -2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -2.9577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1865   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -3.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7508   -3.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811   -3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989   -2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6239   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -4.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -4.2217    0.0000 O   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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18-/m0/s1

> <INCHI_KEY>
DTJLJWQVJZNNIS-LHHMISFZSA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.466

> <EXACT_MASS>
314.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.29549611596917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate

> <JCHEM_LOGP>
5.174251669333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.836184688454685

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
87.06530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.916  -6.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.250  -7.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.584  -6.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.917  -7.203   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.251  -6.433   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.251  -4.893   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.917  -4.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.585  -7.203   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.918  -6.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.928  -5.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.908  -5.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.425  -5.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.415  -4.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.888  -2.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.952  -6.968   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.468  -7.236   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.458  -6.056   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.931  -4.609   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.975  -6.323   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.965  -5.144   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.962  -8.148   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.445  -7.881   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21    9                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₄O₄

Average Mass

314.4660 Da

Monoisotopic Mass

314.24571 Da

IUPAC Name

methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate

Traditional Name

methyl [(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate

CAS Registry Number

Not Available

SMILES

CCCC[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1

InChI Identifier

InChI=1S/C18H34O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18-/m0/s1

InChI Key

DTJLJWQVJZNNIS-LHHMISFZSA-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
Plakortis simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Methyl ester
Dialkyl peroxide
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.17	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	87.07 m³·mol⁻¹	ChemAxon
Polarizability	37.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8489029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10313564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schirmeister T, Oli S, Wu H, Della Sala G, Costantino V, Seo EJ, Efferth T: Cytotoxicity of Endoperoxides from the Caribbean Sponge Plakortis halichondrioides towards Sensitive and Multidrug-Resistant Leukemia Cells: Acids vs. Esters Activity Evaluation. Mar Drugs. 2017 Mar 3;15(3):63. doi: 10.3390/md15030063. [PubMed:28273803 ]
Gemma S, Kunjir S, Coccone SS, Brindisi M, Moretti V, Brogi S, Novellino E, Basilico N, Parapini S, Taramelli D, Campiani G, Butini S: Synthesis and antiplasmodial activity of bicyclic dioxanes as simplified dihydroplakortin analogues. J Med Chem. 2011 Aug 25;54(16):5949-53. doi: 10.1021/jm200686d. Epub 2011 Jul 29. [PubMed:21761935 ]
Gemma S, Gabellieri E, Sanna Coccone S, Marti F, Taglialatela-Scafati O, Novellino E, Campiani G, Butini S: Synthesis of dihydroplakortin, 6-epi-dihydroplakortin, and their C10-desethyl analogues. J Org Chem. 2010 Apr 2;75(7):2333-40. doi: 10.1021/jo1001559. [PubMed:20199093 ]
Taglialatela-Scafati O, Fattorusso E, Romano A, Scala F, Barone V, Cimino P, Stendardo E, Catalanotti B, Persico M, Fattorusso C: Insight into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials. Org Biomol Chem. 2010 Feb 21;8(4):846-56. doi: 10.1039/b918600j. Epub 2009 Dec 16. [PubMed:20135043 ]
Fattorusso E, Parapini S, Campagnuolo C, Basilico N, Taglialatela-Scafati O, Taramelli D: Activity against Plasmodium falciparum of cycloperoxide compounds obtained from the sponge Plakortis simplex. J Antimicrob Chemother. 2002 Dec;50(6):883-8. doi: 10.1093/jac/dkg008. [PubMed:12461008 ]
LOTUS database [Link]

Showing NP-Card for methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate (NP0231045)

MOL for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D MOL for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D SDF for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D-SDF for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

PDB for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D PDB for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

SMILES for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

INCHI for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

Structure for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D Structure for NP0231045 (methyl 2-[(3r,4r,6s)-4-ethyl-6-[(2s)-2-ethylhexyl]-6-methyl-1,2-dioxan-3-yl]acetate)