NP-MRD: Showing NP-Card for plakortolide l (NP0297488)

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Record Information

Version

2.0

Created at

2022-09-10 07:52:21 UTC

Updated at

2022-09-10 07:52:21 UTC

NP-MRD ID

NP0297488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plakortolide l

Description

Plakortolide L 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. Plakortolide L is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on plakortolide L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209522D          

 30 32  0  0  1  0            999 V2000
    0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -1.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -2.3085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6095   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.5332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5610   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END

     RDKit          3D

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   -4.7779    0.2697   -0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8062   -0.1136   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362    0.2500    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701   -1.1191    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4328   -2.4565   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7726   -1.0378   -1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0218   -0.5651   -2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369   -0.5694   -3.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7184   -0.0187   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5896    0.0418   -0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8212    1.1681   -0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.1613    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4217    2.3175   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -0.4881    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.1266   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    2.0526    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4284   -0.6786   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -1.8520    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 29  1  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
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  4 37  1  0
  5 38  1  0
  5 39  1  0
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 28 70  1  1
 27 68  1  0
 27 69  1  0
M  END


  Mrv1652309102209522D          

 30 32  0  0  1  0            999 V2000
    0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -1.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5363   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6095   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9184   -2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[C@](C)(CCCCCCCCCCCCC3=CC=CC=C3)OO[C@H]1CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1

> <INCHI_KEY>
CEXBAUGPNZWHBZ-RNXOBYDBSA-N

> <FORMULA>
C26H40O4

> <MOLECULAR_WEIGHT>
416.602

> <EXACT_MASS>
416.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02855083028486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,7aS)-3,4a-dimethyl-3-(12-phenyldodecyl)-hexahydrofuro[3,2-c][1,2]dioxin-6-one

> <JCHEM_LOGP>
7.530363168333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8463674185785255

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
118.8399

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,7aS)-3,4a-dimethyl-3-(12-phenyldodecyl)-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.119  -4.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.870  -3.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.463  -2.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.797  -3.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.131  -2.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.464  -3.397   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.798  -2.627   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.132  -3.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.465  -2.627   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.799  -3.397   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.133  -2.627   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.466  -3.397   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.800  -2.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.134  -3.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.467  -2.627   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.467  -1.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.801  -0.317   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.135  -1.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.135  -2.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.801  -3.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.860  -4.577   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.377  -4.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.004  -5.803   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.591  -5.257   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.867  -4.396   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.314  -4.923   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.443  -2.916   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.904  -2.862   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.914  -1.682   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.397  -1.950   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21   30                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    2   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    2                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₄

Average Mass

416.6020 Da

Monoisotopic Mass

416.29266 Da

IUPAC Name

(3S,4aS,7aS)-3,4a-dimethyl-3-(12-phenyldodecyl)-hexahydrofuro[3,2-c][1,2]dioxin-6-one

Traditional Name

(3S,4aS,7aS)-3,4a-dimethyl-3-(12-phenyldodecyl)-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

CAS Registry Number

Not Available

SMILES

C[C@]12C[C@](C)(CCCCCCCCCCCCC3=CC=CC=C3)OO[C@H]1CC(=O)O2

InChI Identifier

InChI=1S/C26H40O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1

InChI Key

CEXBAUGPNZWHBZ-RNXOBYDBSA-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

Not Available

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
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Dialkyl peroxide
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterobicyclic compound (CHEBI:68409 )
gamma-lactone (CHEBI:68409 )

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	7.53	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	13	ChemAxon
Refractivity	118.84 m³·mol⁻¹	ChemAxon
Polarizability	51.03 Å³	ChemAxon
Number of Rings	3	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

27022759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51042202

PDB ID

Not Available

ChEBI ID

68409

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for plakortolide l (NP0297488)

MOL for NP0297488 (plakortolide l)

3D MOL for NP0297488 (plakortolide l)

3D SDF for NP0297488 (plakortolide l)

3D-SDF for NP0297488 (plakortolide l)

PDB for NP0297488 (plakortolide l)

3D PDB for NP0297488 (plakortolide l)

SMILES for NP0297488 (plakortolide l)

INCHI for NP0297488 (plakortolide l)

Structure for NP0297488 (plakortolide l)

3D Structure for NP0297488 (plakortolide l)