NP-MRD: Showing NP-Card for 1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate (NP0301946)

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Record Information

Version

2.0

Created at

2022-09-10 15:11:50 UTC

Updated at

2022-09-10 15:11:51 UTC

NP-MRD ID

NP0301946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate

Description

1-(Acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. 1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate is found in Trichilia havanensis. Based on a literature review very few articles have been published on 1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217112D          

 60 63  0  0  0  0            999 V2000
   -2.1826    2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    4.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    4.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    3.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    3.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    5.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    6.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    6.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5055   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
  4 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
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  2 59  1  0  0  0  0
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 59 60  1  0  0  0  0
M  END

     RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0301946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(CC(C3=COC=C3)C12C)OC(C)=O)C1(C)C(CC(=O)OC(C)(COC(=O)C(C)CC)C1CC(=O)OC)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H60O17/c1-12-22(3)35(49)39(51)59-37-36(56-21-44)34(24(5)43(52)31(58-26(7)46)16-28(42(37,43)10)27-14-15-54-19-27)41(9)29(17-32(47)53-11)40(8,20-55-38(50)23(4)13-2)60-33(48)18-30(41)57-25(6)45/h14-15,19,21-23,28-31,34-37,49,52H,5,12-13,16-18,20H2,1-4,6-11H3

> <INCHI_KEY>
WWWJISXNPGEHND-UHFFFAOYSA-N

> <FORMULA>
C43H60O17

> <MOLECULAR_WEIGHT>
848.936

> <EXACT_MASS>
848.383050472

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.73937082356834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_LOGP>
3.415766917666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.004100643825012

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.325752884433008

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8773284523591585

> <JCHEM_POLAR_SURFACE_AREA>
237.69999999999993

> <JCHEM_REFRACTIVITY>
205.40540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.074   5.534   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.168   8.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.835   8.127   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.178   6.626   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.649   6.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.992   4.671   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.778   7.219   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.039   9.087   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.039  10.627   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.427  11.296   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.835  11.588   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  11.245   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.168  11.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  12.785   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.000  13.555   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000  15.095   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  15.865   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  15.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  15.095   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  17.405   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  18.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.665   9.857   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.875   9.857   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.645  11.191   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.875  12.525   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.185  11.191   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.955  12.525   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.573   5.866   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.088   2.945   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.654   2.344   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.623   1.199   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.908   1.360   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.535  -0.047   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.390  -1.077   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.944  -0.307   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.185   2.183   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.812   3.590   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.318   3.910   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.349   2.765   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.873   1.301   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.855   3.085   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.199   4.781   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5    6   25                                             
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   25                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   15    4   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31    3   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   35   46   47   59                                             
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48                                                       
CONECT   53   47   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54    2   45   60                                             
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Value	Source
1-(Acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-octahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₄₃H₆₀O₁₇

Average Mass

848.9360 Da

Monoisotopic Mass

848.38305 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(CC(C3=COC=C3)C12C)OC(C)=O)C1(C)C(CC(=O)OC(C)(COC(=O)C(C)CC)C1CC(=O)OC)OC(C)=O

InChI Identifier

InChI=1S/C43H60O17/c1-12-22(3)35(49)39(51)59-37-36(56-21-44)34(24(5)43(52)31(58-26(7)46)16-28(42(37,43)10)27-14-15-54-19-27)41(9)29(17-32(47)53-11)40(8,20-55-38(50)23(4)13-2)60-33(48)18-30(41)57-25(6)45/h14-15,19,21-23,28-31,34-37,49,52H,5,12-13,16-18,20H2,1-4,6-11H3

InChI Key

WWWJISXNPGEHND-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
Trichilia havanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Fatty acid ester
Oxepane
Fatty acyl
Monosaccharide
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen 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

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

162955064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate (NP0301946)

MOL for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D MOL for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D SDF for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D-SDF for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

PDB for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D PDB for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

SMILES for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

INCHI for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

Structure for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)

3D Structure for NP0301946 (1-(acetyloxy)-6-[5-(acetyloxy)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-2-{[(2-methylbutanoyl)oxy]methyl}-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl 2-hydroxy-3-methylpentanoate)