NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol (NP0273782)

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Record Information

Version

2.0

Created at

2022-09-08 20:56:21 UTC

Updated at

2022-09-08 20:56:21 UTC

NP-MRD ID

NP0273782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol

Description

(2R,3R,4S,5S,6R)-2-{[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3R)-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3R)-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222562D          

 43 46  0  0  1  0            999 V2000
    3.6146   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -3.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5754   -4.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1127   -4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
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 31 30  1  6  0  0  0
  7 31  1  0  0  0  0
 24 31  1  0  0  0  0
  3 32  1  6  0  0  0
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 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

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  8 55  1  0
  8 56  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
 33 87  1  6
 35 88  1  6
 36 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  1
 39 93  1  0
 40 94  1  6
 41 95  1  0
 42 96  1  1
 43 97  1  0
  2 46  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652309082222562D          

 43 46  0  0  1  0            999 V2000
    3.6146   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -3.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5754   -4.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7377   -4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -5.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9858   -5.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -6.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2339   -7.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -7.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -6.6469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6090   -7.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -6.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5484   -6.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -5.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1127   -4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
  7 31  1  0  0  0  0
 24 31  1  0  0  0  0
  3 32  1  6  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0273782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O11/c1-8-30(5,43-29-27(39)25(37)23(35)19(15-33)41-29)12-13-31(6)17(3)14-21(32(7)16(2)10-9-11-20(31)32)42-28-26(38)24(36)22(34)18(4)40-28/h8,10,17-29,33-39H,1,9,11-15H2,2-7H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
NKUSCFBCYWYMJG-KZOQEAJNSA-N

> <FORMULA>
C32H54O11

> <MOLECULAR_WEIGHT>
614.773

> <EXACT_MASS>
614.366612559

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.24226585855732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3R)-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
1.5209135410000014

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.441679436361667

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915898392589066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083852133593

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
156.94920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3R)-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.747  -6.423   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.300  -5.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.120  -6.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.941  -7.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.131  -5.707   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.110  -8.066   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.584  -9.513   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.574 -10.693   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.047 -12.140   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.037 -13.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.510 -14.767   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.530 -12.408   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.003 -13.855   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.540 -11.228   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.024 -11.495   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.067  -9.781   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.077  -8.601   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   32                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   31                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    7   24                                                  
CONECT   32    3   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄O₁₁

Average Mass

614.7730 Da

Monoisotopic Mass

614.36661 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C

InChI Identifier

InChI=1S/C32H54O11/c1-8-30(5,43-29-27(39)25(37)23(35)19(15-33)41-29)12-13-31(6)17(3)14-21(32(7)16(2)10-9-11-20(31)32)42-28-26(38)24(36)22(34)18(4)40-28/h8,10,17-29,33-39H,1,9,11-15H2,2-7H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+/m1/s1

InChI Key

NKUSCFBCYWYMJG-KZOQEAJNSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Clerodane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
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	1.52	ChemAxon
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.95 m³·mol⁻¹	ChemAxon
Polarizability	67.24 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

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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METLIN ID

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PubChem Compound

162999603

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol (NP0273782)

MOL for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0273782 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,4s,4ar,8ar)-3,4,8,8a-tetramethyl-4-[(3r)-3-methyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-4-en-1-yl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-6-methyloxane-3,4,5-triol)