NP-MRD: Showing NP-Card for methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate (NP0192927)

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Record Information

Version

2.0

Created at

2022-09-04 10:14:36 UTC

Updated at

2022-09-04 10:14:36 UTC

NP-MRD ID

NP0192927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate

Description

Plakortide H 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-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate is found in Plakortis halichondrioides and Plakortis simplex. methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate was first documented in 2017 (PMID: 28273803). Based on a literature review very few articles have been published on plakortide H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212142D          

 26 26  0  0  1  0            999 V2000
   -1.3727    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    5.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 11  1  6  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  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
M  END

     RDKit          3D

 64 64  0  0  0  0  0  0  0  0999 V2000
   -7.1093   -0.0726   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275    0.2769    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    0.4339    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    0.2659   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.4042   -0.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124   -1.0493   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -2.0315    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    0.7460    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.9680    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.2183    1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.9626   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    1.1807   -0.8482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2976    2.6457   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    3.0786   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    0.2821   -1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -1.0224   -1.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2138   -1.9294   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -3.2571   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.6338   -0.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6651   -1.3966    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -0.7448    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654   -1.1926    2.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    0.3230    0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755    0.9449    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.7289   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.8927    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2117   -0.2396   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9148    0.7016   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888   -1.0252   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524   -0.5518    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    1.2457    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.6833    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    0.0064   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    1.0256   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.2371   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -1.1560   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -2.8952   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.5552    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -2.4047    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    1.5449    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.1551    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.3179    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.1433    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    1.4024    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    0.8400   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    3.2498   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    2.7473   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    2.3234   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    3.5408   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    3.9156   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.7175   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.0325   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -1.5132   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -2.1561   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -1.3907   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -3.3164    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -3.6348   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -4.0716   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -0.7153   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779   -2.4431    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -1.3164    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402    0.6401    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    0.6397    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    2.0374    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 26 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  6
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 20 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
M  END


  Mrv1652309042212142D          

 26 26  0  0  1  0            999 V2000
   -1.3727    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    5.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 11  1  6  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  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192927

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3/b12-11+,17-15+/t18?,19-,20-,22+/m0/s1

> <INCHI_KEY>
BUJRRZDBOYIMBT-GAXZYBPCSA-N

> <FORMULA>
C22H38O4

> <MOLECULAR_WEIGHT>
366.542

> <EXACT_MASS>
366.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.298670936466046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate

> <JCHEM_LOGP>
6.261336812666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852337650670931

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
107.1525

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3S,4S,6S)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.562  11.103   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.089   9.656   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.099   8.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.626   7.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.636   5.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.163   4.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.700   1.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   1.540   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                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15   26                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26                                                       
CONECT   26   25   12                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₈O₄

Average Mass

366.5420 Da

Monoisotopic Mass

366.27701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3/b12-11+,17-15+/t18?,19-,20-,22+/m0/s1

InChI Key

BUJRRZDBOYIMBT-GAXZYBPCSA-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 halichondrioides	LOTUS Database	35616633
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

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

8220012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10044448

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 ]
LOTUS database [Link]

Showing NP-Card for methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate (NP0192927)

MOL for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

3D MOL for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

3D SDF for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

3D-SDF for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

PDB for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

3D PDB for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

SMILES for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

INCHI for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

Structure for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)

3D Structure for NP0192927 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(1e,5e)-4-ethyl-2-methylocta-1,5-dien-1-yl]-1,2-dioxan-3-yl]acetate)