NP-MRD: Showing NP-Card for (2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (NP0282213)

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Record Information

Version

2.0

Created at

2022-09-09 08:57:45 UTC

Updated at

2022-09-09 08:57:45 UTC

NP-MRD ID

NP0282213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

Description

Orevactaene belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid is found in Epicoccum nigrum. (2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid was first documented in 2014 (PMID: 24563022). Based on a literature review a small amount of articles have been published on Orevactaene (PMID: 32527544) (PMID: 28557174) (PMID: 26341482).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210572D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092210572D          

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   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 41  1  0  0  0  0
 25 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(C)\C=C(\C=C(/C)\C=C\C=C\C=C\C=C\C=C\C1=CC2=C([C@H](O)[C@@H](O)[C@@H](O2)C(O)C(O)CO)C(=O)O1)/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-27-28(34(42)43-25)30(38)31(39)32(44-27)29(37)26(36)20-35/h6-15,17-19,21,23,26,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21?,23?,26?,29?,30-,31+,32-/m0/s1

> <INCHI_KEY>
GDSQFNQIWJCATH-PHOXTJPWSA-N

> <FORMULA>
C34H44O10

> <MOLECULAR_WEIGHT>
612.716

> <EXACT_MASS>
612.293447617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.64666315978204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,3H,4H,5H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

> <JCHEM_LOGP>
3.098689628666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.517442401107989

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.08784292163748

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974230182192027

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
176.02270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,3H,4H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.672 -20.020   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.672 -24.640   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.005 -22.330   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.673 -22.330   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.668 -25.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23                                                       
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   34   25                                                       
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₁₀

Average Mass

612.7160 Da

Monoisotopic Mass

612.29345 Da

IUPAC Name

(2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,3H,4H,5H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

Traditional Name

(2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,3H,4H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)\C=C(\C=C(/C)\C=C\C=C\C=C\C=C\C=C\C1=CC2=C([C@H](O)[C@@H](O)[C@@H](O2)C(O)C(O)CO)C(=O)O1)/C(O)=O

InChI Identifier

InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-27-28(34(42)43-25)30(38)31(39)32(44-27)29(37)26(36)20-35/h6-15,17-19,21,23,26,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21?,23?,26?,29?,30-,31+,32-/m0/s1

InChI Key

GDSQFNQIWJCATH-PHOXTJPWSA-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
Epicoccum nigrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Long-chain fatty acid
Monoterpenoid
Aromatic monoterpenoid
Bicyclic monoterpenoid
Alkyl aryl ether
Hydroxy fatty acid
Pyranone
Branched fatty acid
Methyl-branched fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Pyran
Fatty acid
Fatty acyl
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.1	ChemAxon
pKa (Strongest Acidic)	5.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	176.02 m³·mol⁻¹	ChemAxon
Polarizability	68.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

4953612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6451130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lim YJ, Choi E, Park SH, Kwon HJ: Genetic localization of the orevactaene/epipyrone biosynthetic gene cluster in Epicoccum nigrum. Bioorg Med Chem Lett. 2020 Jul 15;30(14):127242. doi: 10.1016/j.bmcl.2020.127242. Epub 2020 May 6. [PubMed:32527544 ]
Preindl J, Schulthoff S, Wirtz C, Lingnau J, Furstner A: Polyunsaturated C-Glycosidic 4-Hydroxy-2-pyrone Derivatives: Total Synthesis Shows that Putative Orevactaene Is Likely Identical with Epipyrone A. Angew Chem Int Ed Engl. 2017 Jun 19;56(26):7525-7530. doi: 10.1002/anie.201702189. Epub 2017 May 30. [PubMed:28557174 ]
Nirlane da Costa Souza P, Luiza Bim Grigoletto T, Alberto Beraldo de Moraes L, Abreu LM, Henrique Souza Guimaraes L, Santos C, Ribeiro Galvao L, Gomes Cardoso P: Production and chemical characterization of pigments in filamentous fungi. Microbiology (Reading). 2016 Jan;162(1):12-22. doi: 10.1099/mic.0.000168. Epub 2015 Sep 3. [PubMed:26341482 ]
Shah SG, Shier WT, Jamaluddin, Tahir N, Hameed A, Ahmad S, Ali N: Penicillium verruculosum SG: a source of polyketide and bioactive compounds with varying cytotoxic activities against normal and cancer lines. Arch Microbiol. 2014 Apr;196(4):267-78. doi: 10.1007/s00203-013-0945-z. Epub 2014 Feb 23. [PubMed:24563022 ]
LOTUS database [Link]

Showing NP-Card for (2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (NP0282213)

MOL for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

3D MOL for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

3D SDF for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

3D-SDF for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

PDB for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

3D PDB for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

SMILES for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

INCHI for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

Structure for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)

3D Structure for NP0282213 ((2z,3e,5e,7e,9e,11e,13e)-14-[(2r,3r,4s)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2h,3h,4h-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid)