NP-MRD: Showing NP-Card for Medicoside L (NP0334968)

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Record Information

Version

2.0

Created at

2024-09-10 23:17:50 UTC

Updated at

2024-09-10 23:17:51 UTC

NP-MRD ID

NP0334968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Medicoside L

Description

Based on a literature review very few articles have been published on Medicoside L.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301502D          

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M  END


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   -5.2349   -0.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    0.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -1.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -3.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228   -2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163   -2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429   -2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882   -4.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228   -3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508   -3.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429   -4.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6149   -5.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 59  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 45  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
  6 39  1  0  0  0  0
  6 43  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 25  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 64  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 78  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 59  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  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 90  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 55  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 71  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 75  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 73  1  0  0  0  0
 69 70  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 79  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 85  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 87  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 89  1  0  0  0  0
 87 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(CO)OC3OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C(O)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C60H96O30/c1-22-32(66)37(71)41(75)48(81-22)86-44-36(70)29(21-64)85-52(46(44)88-49-42(76)38(72)33(67)26(18-61)82-49)87-45-40(74)35(69)28(20-63)84-51(45)89-47-25(65)17-56(4)30-9-8-23-24-16-55(2,3)12-14-60(24,54(80)90-50-43(77)39(73)34(68)27(19-62)83-50)15-13-57(23,5)58(30,6)11-10-31(56)59(47,7)53(78)79/h8,22,24-52,61-77H,9-21H2,1-7H3,(H,78,79)

> <INCHI_KEY>
RXOLZUNGPCPEOV-UHFFFAOYNA-N

> <FORMULA>
C60H96O30

> <MOLECULAR_WEIGHT>
1297.398

> <EXACT_MASS>
1296.598641691

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
133.30926437879504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4,5-dihydroxy-3-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <JCHEM_LOGP>
-3.5928782839999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.76864903312991

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053673036957935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054955569574

> <JCHEM_POLAR_SURFACE_AREA>
490.5800000000002

> <JCHEM_REFRACTIVITY>
297.24389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4,5-dihydroxy-3-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.349   8.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.349   6.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.016   5.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.016   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.676   3.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.333   4.447   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.333   2.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.013   2.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.670   1.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.327   2.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.993   1.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.017   0.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.327   5.247   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.327   3.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.993   4.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.316   3.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.336   2.171   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.656   1.407   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.399   2.414   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.399   3.965   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.719   4.729   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.719   6.277   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.042   7.041   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.507   0.508   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.995   0.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.475  -1.212   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.656   4.483   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.869  -5.631   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.583  -6.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.583  -7.961   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.872  -8.707   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.206 -10.245   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.206  -8.756   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.833  -7.964   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.143  -8.938   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.765  -8.143   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.676   8.299   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.676   6.751   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.333   5.998   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.013   6.761   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.690   5.998   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.670   4.483   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.013   3.686   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.342   3.673   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.342   5.213   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.672   5.980   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.984   5.223   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.345   6.008   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.642   5.259   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.011   6.052   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.011   7.633   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.685   2.971   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.984   3.719   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.350   2.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.642   3.765   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.013   2.976   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.350   1.435   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.019  10.234   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.022   9.053   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.042  10.245   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.382   4.739   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.042   3.965   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.042   2.440   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -6.719   1.651   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.719   0.126   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -8.462  -0.879   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -9.772  -0.123   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -11.135  -0.907   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -12.430  -0.159   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -13.801  -0.951   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -9.382   1.663   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -12.430  -3.235   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -11.135  -2.486   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.764  -3.278   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -8.462  -2.440   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -6.299  -3.688   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -6.299  -5.631   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -4.833  -6.377   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -9.764  -4.770   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -11.056  -5.516   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -12.350  -4.770   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -13.721  -5.562   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -15.013  -4.816   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -9.685  -7.892   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0     -11.056  -7.100   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -12.348  -7.846   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -13.721  -7.146   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0     -15.013  -7.892   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -12.348  -9.429   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       3.782   2.353   0.000  0.00  0.00           C+0
CONECT    1    2   59                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38   45                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39   43                                             
CONECT    7    6                                                            
CONECT    8    9   43                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   17   25                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   10   13   15   42                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   11   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   64                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   62                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   11   24   26                                                  
CONECT   26   25                                                            
CONECT   27   16                                                            
CONECT   28   29                                                            
CONECT   29   28   30   77                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   30   32   34                                                  
CONECT   34   33   35   78                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38   59                                                       
CONECT   38    3   37   39                                                  
CONECT   39    6   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   14   41   43                                                  
CONECT   43    6    8   42   90                                             
CONECT   44   45                                                            
CONECT   45    3   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   47   52   54                                                  
CONECT   54   53   55   57                                                  
CONECT   55   49   54   56                                                  
CONECT   56   55                                                            
CONECT   57   54                                                            
CONECT   58   59                                                            
CONECT   59    1   37   58   60                                             
CONECT   60   59                                                            
CONECT   61   62                                                            
CONECT   62   21   61   63                                                  
CONECT   63   62   64   71                                                  
CONECT   64   19   63   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   75                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   63                                                            
CONECT   72   73                                                            
CONECT   73   68   72   74                                                  
CONECT   74   73   75   79                                                  
CONECT   75   66   74   76                                                  
CONECT   76   75   77                                                       
CONECT   77   29   76   78                                                  
CONECT   78   34   77                                                       
CONECT   79   74   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82                                                            
CONECT   84   85                                                            
CONECT   85   80   84   86                                                  
CONECT   86   85   87   89                                                  
CONECT   87   82   86   88                                                  
CONECT   88   87                                                            
CONECT   89   86                                                            
CONECT   90   43                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₆O₃₀

Average Mass

1297.3980 Da

Monoisotopic Mass

1296.59864 Da

IUPAC Name

3-[(4,5-dihydroxy-3-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Traditional Name

3-[(4,5-dihydroxy-3-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(CO)OC3OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C(O)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C60H96O30/c1-22-32(66)37(71)41(75)48(81-22)86-44-36(70)29(21-64)85-52(46(44)88-49-42(76)38(72)33(67)26(18-61)82-49)87-45-40(74)35(69)28(20-63)84-51(45)89-47-25(65)17-56(4)30-9-8-23-24-16-55(2,3)12-14-60(24,54(80)90-50-43(77)39(73)34(68)27(19-62)83-50)15-13-57(23,5)58(30,6)11-10-31(56)59(47,7)53(78)79/h8,22,24-52,61-77H,9-21H2,1-7H3,(H,78,79)

InChI Key

RXOLZUNGPCPEOV-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	-3.6	ChemAxon
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	490.58 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	297.24 m³·mol⁻¹	ChemAxon
Polarizability	133.31 Å³	ChemAxon
Number of Rings	10	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Medicoside L (NP0334968)

MOL for NP0334968 (Medicoside L)

3D MOL for NP0334968 (Medicoside L)

3D SDF for NP0334968 (Medicoside L)

3D-SDF for NP0334968 (Medicoside L)

PDB for NP0334968 (Medicoside L)

3D PDB for NP0334968 (Medicoside L)

SMILES for NP0334968 (Medicoside L)

INCHI for NP0334968 (Medicoside L)

Structure for NP0334968 (Medicoside L)

3D Structure for NP0334968 (Medicoside L)