NP-MRD: Showing NP-Card for [(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate (NP0221896)

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Record Information

Version

2.0

Created at

2022-09-05 23:35:15 UTC

Updated at

2022-09-05 23:35:15 UTC

NP-MRD ID

NP0221896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate

Description

Oxypaeoniflorin belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. [(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate is found in Paeonia suffruticosa. Based on a literature review very few articles have been published on Oxypaeoniflorin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201352D          

 35 40  0  0  1  0            999 V2000
    2.1764    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0869    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7297   -0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -0.8550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4587    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -0.6341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6895   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -1.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -4.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -5.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -3.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -0.2077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9856   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589    0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    0.8906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0809    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2207   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    0.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2159    0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5737    2.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    1.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0637    2.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  9 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END


  Mrv1652309062201352D          

 35 40  0  0  1  0            999 V2000
    2.1764    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0869    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7297   -0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -0.8550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4587    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -0.6341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6895   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -1.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -4.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -5.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -3.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -0.2077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9856   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0589    0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    0.8906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0809    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2207   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    0.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2159    0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5737    2.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    1.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0637    2.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  9 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0221896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)C4=CC=C(O)C=C4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1

> <INCHI_KEY>
FCHVXNVDFYXLIL-QYDSDWLYSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.465

> <EXACT_MASS>
496.158076342

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
26.8737933188922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,3S,5S,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl 4-hydroxybenzoate

> <JCHEM_LOGP>
-0.6901152970000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.544139546462823

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.498921578936562

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836893347306

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
111.28460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,3S,5S,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.063   3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.251   1.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.762   0.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.424  -0.621   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.962  -0.691   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.608  -2.184   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.158  -1.596   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.590   0.054   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.584  -1.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.287  -2.014   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.358  -3.552   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.725  -4.261   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.022  -3.430   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.796  -5.799   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.163  -6.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.234  -8.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.937  -8.876   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.007 -10.414   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.569  -8.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.499  -6.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.632  -0.388   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.840  -0.259   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.905   0.624   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.977   1.853   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.448   1.662   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.151   0.244   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.679   0.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.279  -1.365   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.807  -1.555   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.608   1.282   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.136   1.092   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.009   2.701   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.937   3.929   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.480   2.891   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.119   4.309   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   21                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   21   23                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21    9    4   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    2    9   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Value	Source
Oxypaeoniflora	MeSH

Chemical Formula

C₂₃H₂₈O₁₂

Average Mass

496.4650 Da

Monoisotopic Mass

496.15808 Da

IUPAC Name

[(1R,2S,3S,5S,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl 4-hydroxybenzoate

Traditional Name

[(1R,2S,3S,5S,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)C4=CC=C(O)C=C4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1

InChI Key

FCHVXNVDFYXLIL-QYDSDWLYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paeonia suffruticosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Nopinane monoterpenoid
Pinane monoterpenoid
Aromatic monoterpenoid
Monoterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Furofuran
Oxepane
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monocyclic benzene moiety
Meta-dioxane
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
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
logP	-0.69	ChemAxon
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.28 m³·mol⁻¹	ChemAxon
Polarizability	26.87 Å³	ChemAxon
Number of Rings	6	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

C00032759

Chemspider ID

24655766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate (NP0221896)

MOL for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

3D MOL for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

3D SDF for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

3D-SDF for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

PDB for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

3D PDB for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

SMILES for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

INCHI for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

Structure for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)

3D Structure for NP0221896 ([(1r,2s,3s,5s,6r,8s)-6-hydroxy-8-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl 4-hydroxybenzoate)