NP-MRD: Showing NP-Card for Stevisalioside A (NP0333111)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2024-05-09 01:33:23 UTC

Updated at

2024-05-09 01:35:43 UTC

NP-MRD ID

NP0333111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stevisalioside A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01212304092D          

 50 55  0  0  0  0            999 V2000
   -1.2188   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    2.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    1.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -0.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -2.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -2.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -4.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -3.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344   -4.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -3.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -3.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409   -1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578   -0.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272    0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    1.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    0.9827    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
  8 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  4 50  1  0  0  0  0
M  END


  Mrv2104 01212304092D          

 50 55  0  0  0  0            999 V2000
   -1.2188   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    2.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    1.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -0.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -2.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -2.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -4.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -3.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344   -4.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -3.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -3.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409   -1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578   -0.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272    0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    1.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    0.9827    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
  8 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  4 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(OC(=O)C2(C)CCCC3(C)C2CCC24CC(=C)C(C(O)C32)C(=O)C4)OC(CO)C(OC2OCC(O)C(O)C2O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C35H50O15/c1-15-11-35-10-7-21-33(4,29(35)24(42)22(15)18(39)12-35)8-6-9-34(21,5)32(44)50-31-28(47-17(3)38)27(46-16(2)37)26(20(13-36)48-31)49-30-25(43)23(41)19(40)14-45-30/h19-31,36,40-43H,1,6-14H2,2-5H3

> <INCHI_KEY>
DYJKTUJXLVAKKU-UHFFFAOYNA-N

> <FORMULA>
C35H50O15

> <MOLECULAR_WEIGHT>
710.77

> <EXACT_MASS>
710.31497091

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.00206284736572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-bis(acetyloxy)-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl 11-hydroxy-5,9-dimethyl-13-methylidene-16-oxotetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_LOGP>
0.20540490766666625

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.33954364920028

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.240868352654033

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981408252736193

> <JCHEM_POLAR_SURFACE_AREA>
224.80999999999997

> <JCHEM_REFRACTIVITY>
166.65440000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis(acetyloxy)-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl 11-hydroxy-5,9-dimethyl-13-methylidene-16-oxotetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-23         0                                  
HETATM    1  C   UNK     0      -2.275  -0.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.751  -0.428   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.196   0.810   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.950   1.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.006   2.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.533   2.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.349   1.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.708   0.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.074  -1.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.601  -1.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.135  -0.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.775   0.527   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.882   1.782   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.789   3.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.104   2.718   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.905   4.245   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.526   2.127   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.726   0.600   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.503  -0.336   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.703  -1.863   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.480  -2.799   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.058  -2.209   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.125  -2.454   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.324  -3.981   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.101  -4.917   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.679  -4.326   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.457  -5.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.656  -6.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.433  -7.726   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.078  -7.380   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.278  -8.907   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.301  -6.444   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.723  -7.035   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.348  -1.518   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.770  -2.108   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.992  -1.172   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.793   0.355   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.415  -1.763   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.148   0.009   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.371   0.946   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.171   2.473   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.749   3.063   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.394   3.409   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.078   0.066   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.096  -1.242   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.828  -2.597   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.514  -1.344   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.043   0.151   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.480  -0.402   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.643   1.834   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10   44                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   23   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   18   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    8    4   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    2   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    4                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₁₅

Average Mass

710.7700 Da

Monoisotopic Mass

710.31497 Da

IUPAC Name

3,4-bis(acetyloxy)-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl 11-hydroxy-5,9-dimethyl-13-methylidene-16-oxotetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

Traditional Name

3,4-bis(acetyloxy)-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl 11-hydroxy-5,9-dimethyl-13-methylidene-16-oxotetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(OC(=O)C2(C)CCCC3(C)C2CCC24CC(=C)C(C(O)C32)C(=O)C4)OC(CO)C(OC2OCC(O)C(O)C2O)C1OC(C)=O

InChI Identifier

InChI=1/C35H50O15/c1-15-11-35-10-7-21-33(4,29(35)24(42)22(15)18(39)12-35)8-6-9-34(21,5)32(44)50-31-28(47-17(3)38)27(46-16(2)37)26(20(13-36)48-31)49-30-25(43)23(41)19(40)14-45-30/h19-31,36,40-43H,1,6-14H2,2-5H3

InChI Key

DYJKTUJXLVAKKU-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	sofpmy.92@gmail.com	Not Available	Not Available	2024-05-09	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	sofpmy.92@gmail.com	Not Available	Not Available	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	sofpmy.92@gmail.com	Not Available	Not Available	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	sofpmy.92@gmail.com	Not Available	Not Available	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	sofpmy.92@gmail.com	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	sofpmy.92@gmail.com	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	sofpmy.92@gmail.com	Not Available	Not Available	2024-05-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
serrata		Not Available

Chemical Taxonomy

Classification

Not classified

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	0.21	ChemAxon
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	224.81 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	166.65 m³·mol⁻¹	ChemAxon
Polarizability	73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Padilla-Mayne S, Ovalle-Magallanes B, Figueroa M, Linares E, Bye R, Rivero-Cruz I, Gonzalez-Andrade M, Aguayo-Ortiz R, Mata R: Chemical Analysis and Antidiabetic Potential of a Decoction from Stevia serrata Roots. J Nat Prod. 2024 Mar 22;87(3):501-513. doi: 10.1021/acs.jnatprod.3c00711. Epub 2023 Sep 22. [PubMed:37738100 ]

Showing NP-Card for Stevisalioside A (NP0333111)

MOL for NP0333111 (Stevisalioside A)

3D MOL for NP0333111 (Stevisalioside A)

3D SDF for NP0333111 (Stevisalioside A)

3D-SDF for NP0333111 (Stevisalioside A)

PDB for NP0333111 (Stevisalioside A)

3D PDB for NP0333111 (Stevisalioside A)

SMILES for NP0333111 (Stevisalioside A)

INCHI for NP0333111 (Stevisalioside A)

Structure for NP0333111 (Stevisalioside A)

3D Structure for NP0333111 (Stevisalioside A)