NP-MRD: Showing NP-Card for (3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one (NP0325861)

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Record Information

Version

2.0

Created at

2022-09-12 06:56:45 UTC

Updated at

2022-09-12 06:56:45 UTC

NP-MRD ID

NP0325861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one

Description

CHEMBL3608833 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one is found in Miliusa balansae. Based on a literature review very few articles have been published on CHEMBL3608833.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122208562D          

 37 40  0  0  1  0            999 V2000
    1.0813    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4577    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    1.2841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3321    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    1.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5937    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    3.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    4.0826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3346    4.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    5.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    4.9407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0278    5.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    5.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    4.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9969    3.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.2265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3684    1.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    0.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4940   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.5556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8450   -0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5102   -0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3129    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 15 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
  8 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END


  Mrv1652309122208562D          

 37 40  0  0  1  0            999 V2000
    1.0813    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4577    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    1.2841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3321    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    1.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5937    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    3.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    4.0826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3346    4.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    5.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    4.9407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0278    5.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    5.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    4.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9969    3.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.2265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3684    1.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    0.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4940   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.5556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8450   -0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5102   -0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3129    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 15 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
  8 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)\C=C\[C@@]12O[C@@H](C[C@]1(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O13/c1-11(26)5-6-24-21(2,3)17(30)12(36-24)7-22(24,4)37-19-16(29)15(28)14(27)13(35-19)8-33-20-18(31)23(32,9-25)10-34-20/h5-6,12-20,25,27-32H,7-10H2,1-4H3/b6-5+/t12-,13+,14+,15-,16+,17-,18-,19-,20+,22-,23+,24-/m0/s1

> <INCHI_KEY>
BEZDWFCNONZRCV-LKCNFKDSSA-N

> <FORMULA>
C24H38O13

> <MOLECULAR_WEIGHT>
534.555

> <EXACT_MASS>
534.231241284

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.14633075943417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-[(1S,3R,4S,6S)-6-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one

> <JCHEM_LOGP>
-2.6240171769999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30341422235071

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700080449347176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
122.47070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-[(1S,3R,4S,6S)-6-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.018   6.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.685   5.765   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.649   6.535   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.685   4.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.018   3.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.018   1.915   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.403   0.375   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.018  -1.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.685  -0.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.685   1.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.854   1.198   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.131   2.451   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.670   2.397   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.487   3.703   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.026   3.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.842   4.955   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.119   6.315   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.935   7.621   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.358   9.049   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.538  10.039   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.844   9.223   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.519  10.607   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.291   8.696   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.470   9.686   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.471   7.728   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.461   6.549   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.749   2.289   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.288   2.236   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.932   0.983   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.655  -0.376   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.393   1.037   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.577  -0.269   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.352  -0.395   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.686  -1.165   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.352   1.145   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.891   1.198   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.168   2.451   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   35                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21   18   26                                                  
CONECT   26   25                                                            
CONECT   27   15   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   13   32                                                  
CONECT   32   31                                                            
CONECT   33    8   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    6   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₁₃

Average Mass

534.5550 Da

Monoisotopic Mass

534.23124 Da

IUPAC Name

(3E)-4-[(1S,3R,4S,6S)-6-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)\C=C\[C@@]12O[C@@H](C[C@]1(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)C2(C)C

InChI Identifier

InChI=1S/C24H38O13/c1-11(26)5-6-24-21(2,3)17(30)12(36-24)7-22(24,4)37-19-16(29)15(28)14(27)13(35-19)8-33-20-18(31)23(32,9-25)10-34-20/h5-6,12-20,25,27-32H,7-10H2,1-4H3/b6-5+/t12-,13+,14+,15-,16+,17-,18-,19-,20+,22-,23+,24-/m0/s1

InChI Key

BEZDWFCNONZRCV-LKCNFKDSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Miliusa balansae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Oxane
Acryloyl-group
Cyclic alcohol
Enone
Tertiary alcohol
Tetrahydrofuran
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Polyol
Oxacycle
Ether
Dialkyl ether
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.6	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.47 m³·mol⁻¹	ChemAxon
Polarizability	53.15 Å³	ChemAxon
Number of Rings	4	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

59001364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122187150

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one (NP0325861)

MOL for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

3D MOL for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

3D SDF for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

3D-SDF for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

PDB for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

3D PDB for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

SMILES for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

INCHI for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

Structure for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)

3D Structure for NP0325861 ((3e)-4-[(1s,3r,4s,6s)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one)