NP-MRD: Showing NP-Card for (2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0252093)

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Record Information

Version

2.0

Created at

2022-09-07 15:29:43 UTC

Updated at

2022-09-07 15:29:43 UTC

NP-MRD ID

NP0252093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

Noralpindenoside B 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. (2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol was first documented in 2020 (PMID: 33828375). Based on a literature review very few articles have been published on Noralpindenoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217292D          

 42 46  0  0  1  0            999 V2000
    5.0883    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
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  8  9  1  0  0  0  0
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  7 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072217292D          

 42 46  0  0  1  0            999 V2000
    5.0883    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8901   -1.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -1.7943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8455   -2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -2.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -1.8200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4947   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -1.1188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3639   -1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -0.3918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5839    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.0365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.7892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1547    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    2.4905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0240    3.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    2.4647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6732    3.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    1.7377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4531    1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9291    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  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  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  1  0  0  0
  7 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0252093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@@H]4C[C@@H]([C@H](O)[C@@H]4CC[C@H]3C2(C)C)C(C)=C)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O11/c1-13(2)16-11-17-15(22(16)34)7-8-19-30(4,5)20(9-10-31(17,19)6)41-29-27(25(37)23(35)18(12-32)40-29)42-28-26(38)24(36)21(33)14(3)39-28/h14-29,32-38H,1,7-12H2,2-6H3/t14-,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26+,27+,28-,29-,31+/m0/s1

> <INCHI_KEY>
ZWGAUEYLMVXHDY-DUZGSJEVSA-N

> <FORMULA>
C31H52O11

> <MOLECULAR_WEIGHT>
600.746

> <EXACT_MASS>
600.350962494

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.49833175216968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,3aR,5aR,7S,9aR,9bR)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
0.8234334893333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.7201497734243

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100264586680593

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6411251865265893

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
149.28740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,3aR,5aR,7S,9aR,9bR)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.498   1.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.141   2.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.093   3.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.920  -2.095   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.824  -1.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.745   0.674   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.473  -0.683   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.662  -1.992   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.389  -3.349   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.578  -4.658   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.039  -4.610   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.929  -3.397   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.657  -4.754   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.740  -2.088   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.279  -2.137   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.012  -0.731   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.823   0.578   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.095   1.935   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.556   1.983   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.828   3.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.289   3.388   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.639   4.649   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.911   6.006   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.179   4.601   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.990   5.910   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.907   3.244   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.446   3.196   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.601   2.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.895  -1.070   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   37                                                  
CONECT   15   14   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   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27   36                                                  
CONECT   36   35                                                            
CONECT   37   14   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    6   10   40                                             
CONECT   40   39                                                            
CONECT   41    7    4   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₁₁

Average Mass

600.7460 Da

Monoisotopic Mass

600.35096 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,3aR,5aR,7S,9aR,9bR)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,3aR,5aR,7S,9aR,9bR)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@@H]4C[C@@H]([C@H](O)[C@@H]4CC[C@H]3C2(C)C)C(C)=C)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C31H52O11/c1-13(2)16-11-17-15(22(16)34)7-8-19-30(4,5)20(9-10-31(17,19)6)41-29-27(25(37)23(35)18(12-32)40-29)42-28-26(38)24(36)21(33)14(3)39-28/h14-29,32-38H,1,7-12H2,2-6H3/t14-,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26+,27+,28-,29-,31+/m0/s1

InChI Key

ZWGAUEYLMVXHDY-DUZGSJEVSA-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 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
Disaccharide
Glycosyl compound
O-glycosyl compound
Monoterpenoid
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
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	0.82	ChemAxon
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-0.64	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	6	ChemAxon
Refractivity	149.29 m³·mol⁻¹	ChemAxon
Polarizability	64.5 Å³	ChemAxon
Number of Rings	5	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

C00047531

Chemspider ID

24611510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44178752

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zubair MS, Maulana S, Widodo A, Mukaddas A, Pitopang R: Docking Study on Anti-HIV-1 Activity of Secondary Metabolites from Zingiberaceae Plants. J Pharm Bioallied Sci. 2020 Nov;12(Suppl 2):S763-S767. doi: 10.4103/jpbs.JPBS_261_19. Epub 2020 Nov 5. [PubMed:33828375 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0252093)

MOL for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0252093 ((2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5s,6r)-2-{[(2r,3r,3ar,5ar,7s,9ar,9br)-3-hydroxy-6,6,9a-trimethyl-2-(prop-1-en-2-yl)-decahydro-1h-cyclopenta[a]naphthalen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)