NP-MRD: Showing NP-Card for 4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one (NP0242999)

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Record Information

Version

2.0

Created at

2022-09-07 03:27:27 UTC

Updated at

2022-09-07 03:27:27 UTC

NP-MRD ID

NP0242999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one

Description

4-[(3,5-Dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205272D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072205272D          

 45 46  0  0  0  0            999 V2000
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 27 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(OC2CC(=O)OC(CC=CC=CCC(C)C(OO)C(=C)C(CC=C2)OC)C=C(C)CC=CC)C(O)C(OC)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O11/c1-8-9-15-22(2)20-25-17-13-11-10-12-16-23(3)31(45-38)24(4)27(39-5)19-14-18-26(21-28(35)42-25)43-34-30(37)32(40-6)29(36)33(41-7)44-34/h8-14,18,20,23,25-27,29-34,36-38H,4,15-17,19,21H2,1-3,5-7H3

> <INCHI_KEY>
RFCKHGOUNFHNRF-UHFFFAOYSA-N

> <FORMULA>
C34H52O11

> <MOLECULAR_WEIGHT>
636.779

> <EXACT_MASS>
636.350962494

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.25918734265123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one

> <JCHEM_LOGP>
4.8777870923333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.179199286837338

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.547776427602939

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5912046583591164

> <JCHEM_POLAR_SURFACE_AREA>
142.37

> <JCHEM_REFRACTIVITY>
173.45360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   11   22                                                  
CONECT   22   21                                                            
CONECT   23    9   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   27   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₁₁

Average Mass

636.7790 Da

Monoisotopic Mass

636.35096 Da

IUPAC Name

4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one

Traditional Name

4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one

CAS Registry Number

Not Available

SMILES

COC1OC(OC2CC(=O)OC(CC=CC=CCC(C)C(OO)C(=C)C(CC=C2)OC)C=C(C)CC=CC)C(O)C(OC)C1O

InChI Identifier

InChI=1S/C34H52O11/c1-8-9-15-22(2)20-25-17-13-11-10-12-16-23(3)31(45-38)24(4)27(39-5)19-14-18-26(21-28(35)42-25)43-34-30(37)32(40-6)29(36)33(41-7)44-34/h8-14,18,20,23,25-27,29-34,36-38H,4,15-17,19,21H2,1-3,5-7H3

InChI Key

RFCKHGOUNFHNRF-UHFFFAOYSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Lactone
Hydroperoxide
Secondary alcohol
Monocarboxylic acid or derivatives
Alkyl hydroperoxide
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Peroxol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen 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	4.88	ChemAxon
pKa (Strongest Acidic)	11.55	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.45 m³·mol⁻¹	ChemAxon
Polarizability	69.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

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PubChem Compound

163081027

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one (NP0242999)

MOL for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

3D MOL for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

3D SDF for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

3D-SDF for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

PDB for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

3D PDB for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

SMILES for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

INCHI for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

Structure for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)

3D Structure for NP0242999 (4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one)