NP-MRD: Showing NP-Card for Rosiridoside C (NP0071732)

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Record Information

Version

2.0

Created at

2022-04-28 17:04:36 UTC

Updated at

2022-04-28 17:04:36 UTC

NP-MRD ID

NP0071732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rosiridoside C

Description

Rosiridoside C 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. Rosiridoside C is found in Rhodiola rosea and Rhodiola sachalinensis . Based on a literature review very few articles have been published on Rosiridoside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219042D          

 26 26  0  0  1  0            999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  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
    2.1434   -2.8875    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
  4 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  3 24  1  6  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
M  END

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -4.4591    3.6569    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    2.2733   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    2.0078   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    1.3015    0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -0.0396   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.7155   -0.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4039   -0.7235    1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.6978    0.7427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2493   -0.6735    1.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    0.5018    1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.6628    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.7710    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.7240    2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    0.9360   -0.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3817    2.1257    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.2283   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    0.0056   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    0.1230   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796    0.3530   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    0.0221    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.9133   -0.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5667   -1.5174   -1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -2.8783   -0.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1552   -3.3331    1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -2.1510   -0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0903   -2.2253   -2.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    4.1998   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    3.6603    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    4.2381   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984   -0.5556    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -0.1192   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.1934   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    0.2183    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    0.5662    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    1.4026    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.6967   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -0.2276    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    0.7514    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.5492    2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    0.9802   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    2.2291    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -0.1908    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.1540   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0754   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    1.2616   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   -0.5580   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955    0.4010   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -0.9526    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246    0.8175    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    0.1412    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -2.4511    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -2.2455   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -3.6987   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -4.2782    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771   -2.6547   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -2.2768   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  0
 18 17  2  3
 17 16  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 25  1  0
 25 26  1  0
 25 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21  8  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 17 44  1  0
 16 42  1  0
 16 43  1  0
 14 40  1  6
 15 41  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 11 36  1  0
 10 34  1  0
 10 35  1  0
  8 33  1  6
  6 32  1  6
  5 30  1  0
  5 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 25 55  1  1
 26 56  1  0
 23 53  1  6
 24 54  1  0
 21 51  1  1
 22 52  1  0
M  END


  Mrv1652304282219042D          

 26 26  0  0  1  0            999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  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
    2.1434   -2.8875    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
  4 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  3 24  1  6  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0071732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@H](O)C(\C)=C\CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O8/c1-10(2)5-6-13(20)11(3)7-8-24-18-17(23)16(22)15(21)14(26-18)9-25-12(4)19/h5,7,13-18,20-23H,6,8-9H2,1-4H3/b11-7+/t13-,14+,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
LJCGTVANQJWUDP-ZJTDOJAJSA-N

> <FORMULA>
C18H30O8

> <MOLECULAR_WEIGHT>
374.43

> <EXACT_MASS>
374.194067926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.13752927512841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E,4S)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.05813800633333338

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.197429478148337

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210169569227851

> <JCHEM_PKA_STRONGEST_BASIC>
-2.992656051435646

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
94.26239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E,4S)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10                                                            
CONECT   19    4   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    3                                                            
CONECT   25    2                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O₈

Average Mass

374.4300 Da

Monoisotopic Mass

374.19407 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E,4S)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E,4S)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@H](O)C(\C)=C\CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C18H30O8/c1-10(2)5-6-13(20)11(3)7-8-24-18-17(23)16(22)15(21)14(26-18)9-25-12(4)19/h5,7,13-18,20-23H,6,8-9H2,1-4H3/b11-7+/t13-,14+,15+,16-,17+,18+/m0/s1

InChI Key

LJCGTVANQJWUDP-ZJTDOJAJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Rhodiola rosea	LOTUS Database	35616633
Rhodiola sachalinensis	Plant	KNApSAcK

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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Oxane
Fatty acyl
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.06	ALOGPS
logP	-0.058	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.26 m³·mol⁻¹	ChemAxon
Polarizability	40.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031189

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

101849418

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rosiridoside C (NP0071732)

MOL for NP0071732 (Rosiridoside C)

3D MOL for NP0071732 (Rosiridoside C)

3D SDF for NP0071732 (Rosiridoside C)

3D-SDF for NP0071732 (Rosiridoside C)

PDB for NP0071732 (Rosiridoside C)

3D PDB for NP0071732 (Rosiridoside C)

SMILES for NP0071732 (Rosiridoside C)

INCHI for NP0071732 (Rosiridoside C)

Structure for NP0071732 (Rosiridoside C)

3D Structure for NP0071732 (Rosiridoside C)