NP-MRD: Showing NP-Card for Stevisalioside C (NP0333112)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2024-05-09 01:34:04 UTC

Updated at

2024-05-09 01:35:43 UTC

NP-MRD ID

NP0333112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stevisalioside C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01212304102D          

 60 66  0  0  0  0            999 V2000
    0.9882   -3.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -3.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -1.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   -1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513   -1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -0.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665   -3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4559   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4324   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0347   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8241   -2.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4499   -3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0582   -3.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8711   -4.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -3.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900   -4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -4.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -5.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -3.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    0.2576    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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
 37 38  1  0  0  0  0
 36 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 50 55  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 20 60  1  0  0  0  0
 16 60  1  0  0  0  0
M  END


  Mrv2104 01212304102D          

 60 66  0  0  0  0            999 V2000
    0.9882   -3.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -3.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -1.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   -1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513   -1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -0.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665   -3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4559   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430   -2.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4324   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0347   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8241   -2.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4499   -3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0582   -3.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8711   -4.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -3.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900   -4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -4.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -5.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -3.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    0.2576    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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
 37 38  1  0  0  0  0
 36 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 50 55  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 20 60  1  0  0  0  0
 16 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(OC(=O)C2(C)CCCC3(C)C4CCC5CC4(CCC23)C(OC2OC(CO)C(O)C(O)C2O)C5=C)OC(CO)C(OC2OCC(O)C(O)C2O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C41H62O19/c1-17-20-7-8-25-39(4)10-6-11-40(5,24(39)9-12-41(25,13-20)34(17)59-36-30(51)28(49)27(48)22(14-42)56-36)38(52)60-37-33(55-19(3)45)32(54-18(2)44)31(23(15-43)57-37)58-35-29(50)26(47)21(46)16-53-35/h20-37,42-43,46-51H,1,6-16H2,2-5H3

> <INCHI_KEY>
ZBBBTDMEDJKOQH-UHFFFAOYNA-N

> <FORMULA>
C41H62O19

> <MOLECULAR_WEIGHT>
858.928

> <EXACT_MASS>
858.388529776

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.86100632500256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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 5,9-dimethyl-14-methylidene-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_LOGP>
-0.5642264646666652

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456988009423243

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92567919689847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083686939738

> <JCHEM_POLAR_SURFACE_AREA>
286.89

> <JCHEM_REFRACTIVITY>
198.32340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <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 5,9-dimethyl-14-methylidene-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{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  O   UNK     0       1.845  -5.691   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.709  -4.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.760  -5.114   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.093  -6.618   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.895  -4.074   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.364  -4.538   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.562  -2.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.698  -1.531   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.365  -0.027   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.094  -2.107   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.042  -3.147   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.510  -2.684   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.843  -1.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.731   0.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.203  -0.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.512   1.428   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.637   2.591   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.190   2.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.541   0.638   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.400  -0.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.036  -2.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.566  -2.299   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.571  -1.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.073   0.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.575   1.792   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.085   1.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.596   1.199   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.095  -0.258   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.082  -1.419   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.839  -2.939   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.207  -2.471   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.857  -3.971   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.680  -2.024   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.804  -3.076   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.278  -2.629   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.402  -3.681   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.876  -3.233   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.225  -1.734   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.053  -5.181   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.177  -6.233   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.651  -5.786   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.000  -4.286   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.474  -3.838   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.598  -4.891   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.072  -4.443   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      20.249  -6.391   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.373  -7.443   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.775  -6.838   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.426  -8.338   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.580  -5.628   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.230  -7.128   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.355  -8.181   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.828  -7.733   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.005  -9.680   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.455  -4.576   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.982  -5.023   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.632  -6.523   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.757  -7.576   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.159  -6.971   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.521   0.481   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   60                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   13   21   60                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   55                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41   49                                                  
CONECT   49   48                                                            
CONECT   50   39   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   34   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₉

Average Mass

858.9280 Da

Monoisotopic Mass

858.38853 Da

IUPAC Name

3,4-bis(acetyloxy)-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl 5,9-dimethyl-14-methylidene-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(OC(=O)C2(C)CCCC3(C)C4CCC5CC4(CCC23)C(OC2OC(CO)C(O)C(O)C2O)C5=C)OC(CO)C(OC2OCC(O)C(O)C2O)C1OC(C)=O

InChI Identifier

InChI=1/C41H62O19/c1-17-20-7-8-25-39(4)10-6-11-40(5,24(39)9-12-41(25,13-20)34(17)59-36-30(51)28(49)27(48)22(14-42)56-36)38(52)60-37-33(55-19(3)45)32(54-18(2)44)31(23(15-43)57-37)58-35-29(50)26(47)21(46)16-53-35/h20-37,42-43,46-51H,1,6-16H2,2-5H3

InChI Key

ZBBBTDMEDJKOQH-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY 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
NOESY 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
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 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	-0.56	ChemAxon
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	286.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	198.32 m³·mol⁻¹	ChemAxon
Polarizability	87.86 Å³	ChemAxon
Number of Rings	7	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 C (NP0333112)

MOL for NP0333112 (Stevisalioside C)

3D MOL for NP0333112 (Stevisalioside C)

3D SDF for NP0333112 (Stevisalioside C)

3D-SDF for NP0333112 (Stevisalioside C)

PDB for NP0333112 (Stevisalioside C)

3D PDB for NP0333112 (Stevisalioside C)

SMILES for NP0333112 (Stevisalioside C)

INCHI for NP0333112 (Stevisalioside C)

Structure for NP0333112 (Stevisalioside C)

3D Structure for NP0333112 (Stevisalioside C)