NP-MRD: Showing NP-Card for 1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate (NP0206590)

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Record Information

Version

2.0

Created at

2022-09-05 02:53:37 UTC

Updated at

2022-09-05 02:53:37 UTC

NP-MRD ID

NP0206590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate

Description

14-[6-(Acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl octadeca-9,12-dienoate belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. 1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate is found in Leucopaxillus gentianeus. Based on a literature review very few articles have been published on 14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl octadeca-9,12-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204532D          

 59 62  0  0  0  0            999 V2000
    2.8310    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1166   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -4.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8323  -10.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2448   -9.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0690   -6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3682   -4.2398    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
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 18 19  2  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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M  END

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0206590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(C)(O)C(=O)C=CC(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H76O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h15-16,18-19,27,29-30,36-39,43,52,57H,11-14,17,20-26,28,31-33H2,1-10H3

> <INCHI_KEY>
OSJDDAGOQYPSIQ-UHFFFAOYSA-N

> <FORMULA>
C50H76O9

> <MOLECULAR_WEIGHT>
821.149

> <EXACT_MASS>
820.548934027

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.220940778156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl octadeca-9,12-dienoate

> <JCHEM_LOGP>
10.219432918333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.503662641448578

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.80596698849564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.515079613120241

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
236.06990000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl octadeca-9,12-dienoate

> <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       5.285   0.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.285  -1.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.951  -2.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.951  -3.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.617  -4.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.617  -6.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.284  -6.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.284  -8.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.617  -9.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.617 -10.646   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.951 -11.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.285 -10.646   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.618 -11.416   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.952 -10.646   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.286 -11.416   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.619 -10.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.953 -11.416   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.287 -10.646   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.287  -9.106   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.620 -11.416   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.620 -12.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.374 -13.861   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.850 -15.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.319 -15.165   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.080 -16.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.540 -16.659   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.770 -17.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.540 -19.327   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.080 -19.327   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.850 -20.660   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.080 -21.994   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.850 -23.328   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.540 -21.994   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.770 -23.328   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.770 -20.660   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.411 -21.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.411 -19.937   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.850 -17.993   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.620 -19.327   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.390 -17.993   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.160 -19.327   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.160 -16.659   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.390 -15.326   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.922 -15.165   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.866 -13.861   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.331 -13.385   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.855 -11.920   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.807 -14.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.795 -12.909   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      19.940 -13.940   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.116 -11.403   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.971 -10.372   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.291  -8.866   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.785  -8.546   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.798  -9.186   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.612  -7.360   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      20.076  -6.884   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.396  -5.377   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      21.221  -7.914   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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   43                                             
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   29   25   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   23   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   21   46                                                  
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Value	Source
14-[6-(Acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₅₀H₇₆O₉

Average Mass

821.1490 Da

Monoisotopic Mass

820.54893 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC1CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(C)(O)C(=O)C=CC(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C50H76O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h15-16,18-19,27,29-30,36-39,43,52,57H,11-14,17,20-26,28,31-33H2,1-10H3

InChI Key

OSJDDAGOQYPSIQ-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

Species Name	Source	Reference
Leucopaxillus gentianeus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
Steroid ester
3-oxo-delta-5-steroid
3-oxosteroid
2-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Delta-5-steroid
Octadecanoid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Acyloin
Acryloyl-group
Alpha,beta-unsaturated ketone
Alpha-hydroxy ketone
Enone
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

163015557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate (NP0206590)

MOL for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

3D MOL for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

3D SDF for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

3D-SDF for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

PDB for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

3D PDB for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

SMILES for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

INCHI for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

Structure for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)

3D Structure for NP0206590 (1-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl octadeca-9,12-dienoate)