NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0173536)

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Record Information

Version

2.0

Created at

2022-09-03 10:41:30 UTC

Updated at

2022-09-03 10:41:30 UTC

NP-MRD ID

NP0173536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

Goshonoside F-6 belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Rubus niveus. Based on a literature review very few articles have been published on Goshonoside F-6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212412D          

 43 46  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3542    2.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    3.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6023    4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    4.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032212412D          

 43 46  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3542    2.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    3.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6023    4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    4.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    5.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0574    5.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    6.6808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3446    7.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    7.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    6.9630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0312    7.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    6.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1362    6.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    3.3032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2272    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    2.5279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7915    2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    1.8960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7309    1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
  6 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]12C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O12/c1-16(10-12-32)5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-41-29-27(39)25(37)24(36)20(43-29)14-40-28-26(38)23(35)19(13-33)42-28/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30+,31-/m1/s1

> <INCHI_KEY>
SAIOSKKYQVZFSU-RLOZBYJMSA-N

> <FORMULA>
C31H52O12

> <MOLECULAR_WEIGHT>
616.745

> <EXACT_MASS>
616.345877114

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.88630666584346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5R,8aS)-2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.26360812666666633

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.488230132560837

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941844004390955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044720353715

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
154.20810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5R,8aS)-2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methoxy}-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.798   2.627   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.788   3.807   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.261   5.254   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.251   6.433   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724   7.881   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.714   9.060   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.187  10.507   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.707  10.932   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.653  12.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.377  13.332   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.484  14.868   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.100  12.998   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.525  14.478   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.049  11.784   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.588  11.838   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.768   6.166   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.757   7.346   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.294   4.719   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.811   4.451   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.304   3.539   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.831   2.092   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7    8   30                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   10   29                                                  
CONECT   29   28                                                            
CONECT   30    6   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    5   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    2   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   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

C₃₁H₅₂O₁₂

Average Mass

616.7450 Da

Monoisotopic Mass

616.34588 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5R,8aS)-2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,4aS,5R,8aS)-2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methoxy}-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C\C(CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]12C)=C/CO

InChI Identifier

InChI=1S/C31H52O12/c1-16(10-12-32)5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-41-29-27(39)25(37)24(36)20(43-29)14-40-28-26(38)23(35)19(13-33)42-28/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30+,31-/m1/s1

InChI Key

SAIOSKKYQVZFSU-RLOZBYJMSA-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

Species Name	Source	Reference
Rubus niveus	LOTUS Database	35616633

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
Labdane diterpenoid
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Fatty acyl
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	0.14	ALOGPS
logP	-0.26	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	154.21 m³·mol⁻¹	ChemAxon
Polarizability	66.89 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101609129

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0173536)

MOL for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0173536 ((2r,3r,4s,5s,6r)-2-{[(1s,2r,4as,5r,8as)-2-hydroxy-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-6-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol)