NP-MRD: Showing NP-Card for 2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one (NP0138074)

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Record Information

Version

2.0

Created at

2022-05-31 16:45:40 UTC

Updated at

2022-05-31 16:45:40 UTC

NP-MRD ID

NP0138074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one

Description

2-Methoxy-5-acetoxy-fruranogermacr-1(10)-en-6-one belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. 2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one was first documented in 2020 (PMID: 33374962). Based on a literature review very few articles have been published on 2-Methoxy-5-acetoxy-fruranogermacr-1(10)-en-6-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218452D          

 27 28  0  0  1  0            999 V2000
    1.2730    1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    1.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1469    3.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    3.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    4.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    4.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    2.7476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4838    2.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    1.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6099    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.7693   -3.0454    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -2.7068    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.3424    0.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9301   -0.7609   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.5524   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.2222   -2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.4173   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    2.3160    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    3.6460   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229    4.2000    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.2185    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    3.4798    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.9872    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    0.6877    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.5825    1.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -0.5366   -0.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3300   -0.8897   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.9554   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -1.3103   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -0.7161   -2.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534   -1.7359    0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1652   -2.2913    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.3785    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -2.4140    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -4.0802    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -2.9407    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -0.9525    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -1.3786   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    0.5765   -3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    2.1742   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    1.5563   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    2.0185   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.9287    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    5.2849    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    4.3473    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    3.6865   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    2.5495    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -0.3880   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -0.4021   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -1.7461   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -2.0689   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -2.4979   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -3.3233    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.6571    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.1886    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.5076    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -2.2171    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8 13  2  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  9  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  9  8  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 10 34  1  0
 16 38  1  6
 19 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  6
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
  3 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652305312218452D          

 27 28  0  0  1  0            999 V2000
    1.2730    1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    1.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1469    3.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    3.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    4.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    4.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    2.7476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4838    2.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    1.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6099    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C(C)/CC2=C(C(C)=CO2)C(=O)[C@]([H])(OC(C)=O)[C@]([H])(C)C[C@@]1([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3/b10-6+/t11-,14+,18-/m1/s1

> <INCHI_KEY>
DCFSJMWNJKXQCQ-MKDUQBMDSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.385

> <EXACT_MASS>
320.162373873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.77482417029788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6R,8R)-8-methoxy-3,6,10-trimethyl-4-oxo-4H,5H,6H,7H,8H,11H-cyclodeca[b]furan-5-yl acetate

> <JCHEM_LOGP>
2.7059472693333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447005194718745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.929287249293182

> <JCHEM_POLAR_SURFACE_AREA>
65.74

> <JCHEM_REFRACTIVITY>
87.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,8R)-8-methoxy-3,6,10-trimethyl-4-oxo-5H,6H,7H,8H,11H-cyclodeca[b]furan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       2.376   1.998   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.896   2.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.352   0.806   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.328  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.832   0.557   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.857   1.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.400   3.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.198   4.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.270   5.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.089   3.305   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.682   1.820   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.920   3.438   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.410   3.048   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.464   4.879   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.008   6.320   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0       2.488   6.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.032   7.511   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.056   8.703   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.551   7.761   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.983   5.129   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       6.503   5.378   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       5.527   6.570   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.959   3.937   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.416   2.497   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.872   1.056   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       6.391   1.305   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.911   1.555   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6                                                       
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23    2   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₅

Average Mass

320.3850 Da

Monoisotopic Mass

320.16237 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1809980-25-3

SMILES

[H]\C1=C(C)/CC2=C(C(C)=CO2)C(=O)[C@]([H])(OC(C)=O)[C@]([H])(C)C[C@@]1([H])OC

InChI Identifier

InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3/b10-6+/t11-,14+,18-/m1/s1

InChI Key

DCFSJMWNJKXQCQ-MKDUQBMDSA-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 germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Aryl alkyl ketone
Aryl ketone
Alpha-acyloxy ketone
Heteroaromatic compound
Furan
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

84400079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156599192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Quek A, Kassim NK, Ismail A, Latif MAM, Shaari K, Tan DC, Lim PC: Identification of Dipeptidyl Peptidase-4 and alpha-Amylase Inhibitors from Melicope glabra (Blume) T. G. Hartley (Rutaceae) Using Liquid Chromatography Tandem Mass Spectrometry, In Vitro and In Silico Methods. Molecules. 2020 Dec 22;26(1). pii: molecules26010001. doi: 10.3390/molecules26010001. [PubMed:33374962 ]

Showing NP-Card for 2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one (NP0138074)

MOL for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

3D MOL for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

3D SDF for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

3D-SDF for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

PDB for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

3D PDB for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

SMILES for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

INCHI for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

Structure for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)

3D Structure for NP0138074 (2-Methoxy-5-acetoxy-furanogermacr-1(10)-en-6-one)