NP-MRD: Showing NP-Card for 3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione (NP0204549)

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Record Information

Version

2.0

Created at

2022-09-05 00:14:42 UTC

Updated at

2022-09-05 00:14:42 UTC

NP-MRD ID

NP0204549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione

Description

Ferulinolone belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione is found in Ferula communis. 3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione was first documented in 1986 (PMID: 17345408). Based on a literature review very few articles have been published on Ferulinolone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202142D          

 46 47  0  0  0  0            999 V2000
    5.6914   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1216   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END

     RDKit          3D

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 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
M  END


  Mrv1652309052202142D          

 46 47  0  0  0  0            999 V2000
    5.6914   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071   -8.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8361   -8.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8361   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8361   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8327   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6452   -3.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3971   -4.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7398   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0220   -5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8344   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1166   -5.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5863   -6.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9291   -6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2112   -6.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0237   -7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3059   -7.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1183   -7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -8.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0203   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078   -1.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -1.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1149   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3971   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7398   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4576   -1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6452   -1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3630   -2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8933   -2.9457    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
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0204549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C\C(O)C#CC#CC(=O)CCC1(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(=O)OC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H52O5/c1-6-7-8-9-10-11-12-23-35(42)24-13-14-25-36(43)29-31-41(39(44)37-26-15-16-27-38(37)46-40(41)45)30-28-34(5)22-18-21-33(4)20-17-19-32(2)3/h12,15-16,19,21,23,26-28,35,42H,6-11,17-18,20,22,29-31H2,1-5H3/b23-12+,33-21+,34-28+

> <INCHI_KEY>
FHXGYSZZHJPFIV-LABIBOHOSA-N

> <FORMULA>
C41H52O5

> <MOLECULAR_WEIGHT>
624.862

> <EXACT_MASS>
624.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.50927301872917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9E)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-2,4-dione

> <JCHEM_LOGP>
11.065706553999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.973707024555218

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.230166451179088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5729217254939964

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
192.686

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9E)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.624 -16.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.958 -15.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.291 -16.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.625 -15.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.959 -16.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.292 -15.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.626 -16.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.960 -15.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.293 -16.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.627 -15.366   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      23.961 -16.136   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      22.627 -13.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.627 -12.286   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.627 -10.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.627  -9.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.627  -7.666   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.293  -6.896   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.961  -6.896   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.961  -5.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.294  -4.586   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.821  -6.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.338  -6.301   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.864  -7.748   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.874  -8.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.381  -8.015   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.908  -9.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.424  -9.730   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.951 -11.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.961 -12.357   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.468 -11.445   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.994 -12.892   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.511 -13.159   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.038 -14.606   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.554 -14.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.048 -15.786   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.304  -3.407   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.788  -3.674   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      24.831  -1.960   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      26.348  -1.692   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.874  -0.245   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.391   0.022   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.381  -1.157   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.854  -2.604   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.338  -2.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.811  -4.319   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      27.801  -5.499   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   36   45                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   20   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44   20   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₂O₅

Average Mass

624.8620 Da

Monoisotopic Mass

624.38147 Da

IUPAC Name

3-[(9E)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-2,4-dione

Traditional Name

3-[(9E)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\C(O)C#CC#CC(=O)CCC1(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(=O)OC2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C41H52O5/c1-6-7-8-9-10-11-12-23-35(42)24-13-14-25-36(43)29-31-41(39(44)37-26-15-16-27-38(37)46-40(41)45)30-28-34(5)22-18-21-33(4)20-17-19-32(2)3/h12,15-16,19,21,23,26-28,35,42H,6-11,17-18,20,22,29-31H2,1-5H3/b23-12+,33-21+,34-28+

InChI Key

FHXGYSZZHJPFIV-LABIBOHOSA-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
Ferula communis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Long chain fatty alcohol
3,4-dihydrocoumarin
Chromone
Chromane
Benzopyran
1-benzopyran
Fatty alcohol
Aryl alkyl ketone
Aryl ketone
Benzenoid
Fatty acyl
Alpha,beta-unsaturated ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	11.07	ChemAxon
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	192.69 m³·mol⁻¹	ChemAxon
Polarizability	74.51 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102154103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Teresa Jde P, Villaseco MA, Hernandez JM, Moran JR, Urones JG, Grande M: Complex Acetylenes from the Roots of Ferula communis. Planta Med. 1986 Dec;(6):458-62. doi: 10.1055/s-2007-969253. [PubMed:17345408 ]
LOTUS database [Link]

Showing NP-Card for 3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione (NP0204549)

MOL for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

3D MOL for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

3D SDF for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

3D-SDF for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

PDB for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

3D PDB for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

SMILES for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

INCHI for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

Structure for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)

3D Structure for NP0204549 (3-[(9e)-8-hydroxy-3-oxoheptadec-9-en-4,6-diyn-1-yl]-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1-benzopyran-2,4-dione)