NP-MRD: Showing NP-Card for (4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one (NP0181639)

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Record Information

Version

2.0

Created at

2022-09-03 20:11:27 UTC

Updated at

2022-09-03 20:11:27 UTC

NP-MRD ID

NP0181639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

Description

Salvionoside A belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one is found in Salvia nemorosa and Trifolium alexandrinum. Based on a literature review very few articles have been published on Salvionoside A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032222112D          

 35 37  0  0  1  0            999 V2000
    7.7944   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5847   -3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4052   -3.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2491   -3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6560   -4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   -4.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437   -3.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.8866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4823   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1769   -3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -3.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0208   -3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -3.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.4779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0510   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.7242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7221   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.6380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3631   -0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9136    1.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9177    0.8227    0.0000 O   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
  4  5  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END


  Mrv1652309032222112D          

 35 37  0  0  1  0            999 V2000
    7.7944   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5847   -3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4052   -3.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2491   -3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6560   -4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   -4.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437   -3.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.8866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4823   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1769   -3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -3.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0208   -3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -3.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.4779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0510   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.7242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7221   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.6380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3631   -0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9136    1.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9177    0.8227    0.0000 O   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
  4  5  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0181639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)\C=C\[C@H]1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3/b6-5+/t13-,15+,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1

> <INCHI_KEY>
IDPRQTHSAHGSDW-XKPOWGGOSA-N

> <FORMULA>
C24H38O11

> <MOLECULAR_WEIGHT>
502.557

> <EXACT_MASS>
502.241412044

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.91302985365938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_LOGP>
-0.7808508256666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65236952147383

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.807614759305354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810839073104

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
122.79060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      14.549  -3.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.455  -4.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.986  -4.744   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.891  -5.990   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.423  -5.829   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.265  -7.397   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.733  -7.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.158  -9.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.349  -8.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.828  -6.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.297  -6.473   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.392  -5.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.860  -5.388   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.234  -6.795   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.955  -4.142   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.423  -4.303   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.797  -5.710   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.265  -5.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.639  -7.278   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.107  -7.439   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.360  -4.625   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.829  -4.786   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.986  -3.219   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.081  -1.973   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.518  -3.058   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.144  -1.651   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.239  -0.405   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.699  -0.405   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.223   1.060   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.439   3.109   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.500   3.109   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.024   4.574   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.715   1.060   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.180   1.536   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   34                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   30   27   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₁₁

Average Mass

502.5570 Da

Monoisotopic Mass

502.24141 Da

IUPAC Name

(4R)-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

(4R)-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)\C=C\[C@H]1C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3/b6-5+/t13-,15+,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1

InChI Key

IDPRQTHSAHGSDW-XKPOWGGOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia nemorosa	LOTUS Database	35616633
Trifolium alexandrinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Tertiary alcohol
Oxolane
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aldehyde
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.78	ChemAxon
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.79 m³·mol⁻¹	ChemAxon
Polarizability	51.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

95224721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one (NP0181639)

MOL for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

3D MOL for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

3D SDF for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

3D-SDF for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

PDB for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

3D PDB for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

SMILES for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

INCHI for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

Structure for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)

3D Structure for NP0181639 ((4r)-4-[(1e,3r)-3-{[(2r,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one)