Np mrd loader

Showing NP-Card for Mimengoside A (NP0074732)

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Record Information
Version2.0
Created at2022-04-28 20:03:09 UTC
Updated at2022-04-28 20:03:09 UTC
NP-MRD IDNP0074732
Secondary Accession NumbersNone
Natural Product Identification
Common NameMimengoside A
Description(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4R,5R,6R)-2,3-dihydroxy-6-{[(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-15-en-10-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Mimengoside A is found in Buddleja officinalis Maxim. . Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4R,5R,6R)-2,3-dihydroxy-6-{[(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-15-en-10-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0074732 (Mimengoside A)


  Mrv1652304282222032D          

 75 84  0  0  1  0            999 V2000
    4.5860    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077    1.2404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6045    1.9601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7796    1.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3579    1.2618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7611    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    1.2725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1297    1.9922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 37 74  1  1  0  0  0
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M  END
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3D MOL for NP0074732 (Mimengoside A)

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3D SDF for NP0074732 (Mimengoside A)

  Mrv1652304282222032D          

 75 84  0  0  1  0            999 V2000
    4.5860    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077    1.2404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7452   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1484   -2.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454   -1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.6280    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 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
 15 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  1  0  0  0
 25 26  1  0  0  0  0
 12 26  1  6  0  0  0
 11 27  1  6  0  0  0
  8 28  1  1  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  3 31  1  6  0  0  0
 31 32  1  0  0  0  0
  2 33  1  1  0  0  0
 34 33  1  1  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
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 40  1  1  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
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  1  0  0  0
 47 48  1  0  0  0  0
 44 49  1  6  0  0  0
 43 50  1  6  0  0  0
 42 51  1  1  0  0  0
 38 52  1  1  0  0  0
 53 52  1  6  0  0  0
 53 54  1  0  0  0  0
 54 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
 53 58  1  0  0  0  0
 58 59  1  1  0  0  0
 57 60  1  6  0  0  0
 56 61  1  1  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  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
 62 67  1  0  0  0  0
 66 68  1  6  0  0  0
 65 69  1  1  0  0  0
 64 70  1  6  0  0  0
 63 71  1  6  0  0  0
 55 72  1  6  0  0  0
 72 73  1  0  0  0  0
 37 74  1  1  0  0  0
 36 75  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0074732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](O)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=C[C@@]57OC[C@@]8(CCC(C)(C)C[C@@H]58)CC[C@@]67C)[C@]4(C)CO)[C@@H]3C[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H88O21/c1-24-33(58)36(61)39(64)46(69-24)74-43-28(21-56)71-47(40(65)38(43)63)73-42-25(18-26-34(59)37(62)35(60)27(20-55)70-26)45(75-44(67)41(42)66)72-32-10-11-49(4)29(50(32,5)22-57)8-12-51(6)30(49)9-13-54-31-19-48(2,3)14-16-53(31,23-68-54)17-15-52(51,54)7/h9,13,24-47,55-67H,8,10-12,14-23H2,1-7H3/t24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,49-,50-,51+,52-,53+,54+/m0/s1

> <INCHI_KEY>
UOBSBOKXECYCJF-ICBDQQCRSA-N

> <FORMULA>
C54H88O21

> <MOLECULAR_WEIGHT>
1073.277

> <EXACT_MASS>
1072.581809854

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
37.72569443384606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-2-{[(2R,3R,4R,5R,6S)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-2-{[(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}oxan-3-yl]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.585255785

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.955680018681432

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.183576509862917

> <JCHEM_PKA_STRONGEST_BASIC>
-3.643728376894914

> <JCHEM_POLAR_SURFACE_AREA>
336.83

> <JCHEM_REFRACTIVITY>
260.21850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-2-{[(2R,3R,4R,5R,6S)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-2-{[(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}oxan-3-yl]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0074732 (Mimengoside A)
Download
PDB for NP0074732 (Mimengoside A)
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       8.561   0.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.348   2.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.595   3.659   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.055   3.679   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.268   2.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.021   1.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.728   2.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.976   3.719   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.763   5.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.303   5.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.398   3.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.551   2.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.407   1.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.950   1.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.480   3.148   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.890   3.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.024   5.198   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.630   5.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.184   3.019   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.110   1.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.740   0.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.733   1.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.396  -0.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.048  -0.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.153   2.221   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.216   1.348   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.217   5.081   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.175   5.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.481   1.032   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.912   4.458   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.669   5.197   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.038   5.902   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.888   2.295   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.640   0.952   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.853  -0.372   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.606  -1.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.146  -1.735   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.933  -0.412   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.180   0.932   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.967   2.255   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.507   2.235   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.294   3.559   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.834   3.539   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.587   2.196   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.800   0.872   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.260   0.892   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.552  -0.472   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.092  -0.492   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.127   2.176   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      18.622   4.863   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.542   4.903   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      15.473  -0.432   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.225  -1.775   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      17.765  -1.795   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      18.518  -3.139   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.731  -4.462   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.191  -4.442   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.438  -3.099   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      13.898  -3.079   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      15.403  -5.766   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.483  -5.806   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      17.696  -7.129   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.449  -8.473   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.661  -9.797   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.122  -9.777   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.369  -8.433   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      16.156  -7.110   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      13.829  -8.413   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      15.334 -11.100   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.414 -11.140   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.988  -8.493   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      20.058  -3.159   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      20.810  -4.502   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.965  -3.265   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.818  -3.039   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   30   31                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   28                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   27                                             
CONECT   12   11   13   15   26                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   15                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   16   26                                                       
CONECT   26   25   12                                                       
CONECT   27   11                                                            
CONECT   28    8                                                            
CONECT   29    5                                                            
CONECT   30    3                                                            
CONECT   31    3   32                                                       
CONECT   32   31                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   75                                                  
CONECT   37   36   38   74                                                  
CONECT   38   37   39   52                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   42                                                            
CONECT   52   38   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   72                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   53   59                                                  
CONECT   59   58                                                            
CONECT   60   57                                                            
CONECT   61   56   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64   71                                                  
CONECT   64   63   65   70                                                  
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66   62                                                       
CONECT   68   66                                                            
CONECT   69   65                                                            
CONECT   70   64                                                            
CONECT   71   63                                                            
CONECT   72   55   73                                                       
CONECT   73   72                                                            
CONECT   74   37                                                            
CONECT   75   36                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  168    0
END

Download
3D PDB for NP0074732 (Mimengoside A)
Download
SMILES for NP0074732 (Mimengoside A)
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](O)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=C[C@@]57OC[C@@]8(CCC(C)(C)C[C@@H]58)CC[C@@]67C)[C@]4(C)CO)[C@@H]3C[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Download
INCHI for NP0074732 (Mimengoside A)
InChI=1S/C54H88O21/c1-24-33(58)36(61)39(64)46(69-24)74-43-28(21-56)71-47(40(65)38(43)63)73-42-25(18-26-34(59)37(62)35(60)27(20-55)70-26)45(75-44(67)41(42)66)72-32-10-11-49(4)29(50(32,5)22-57)8-12-51(6)30(49)9-13-54-31-19-48(2,3)14-16-53(31,23-68-54)17-15-52(51,54)7/h9,13,24-47,55-67H,8,10-12,14-23H2,1-7H3/t24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,49-,50-,51+,52-,53+,54+/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC54H88O21
Average Mass1073.2770 Da
Monoisotopic Mass1072.58181 Da
IUPAC Name(2S,3S,4S,5S,6R)-2-{[(2R,3R,4R,5R,6S)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-2-{[(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}oxan-3-yl]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3S,4S,5S,6R)-2-{[(2R,3R,4R,5R,6S)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,6-dihydroxy-2-{[(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}oxan-3-yl]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](O)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=C[C@@]57OC[C@@]8(CCC(C)(C)C[C@@H]58)CC[C@@]67C)[C@]4(C)CO)[C@@H]3C[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C54H88O21/c1-24-33(58)36(61)39(64)46(69-24)74-43-28(21-56)71-47(40(65)38(43)63)73-42-25(18-26-34(59)37(62)35(60)27(20-55)70-26)45(75-44(67)41(42)66)72-32-10-11-49(4)29(50(32,5)22-57)8-12-51(6)30(49)9-13-54-31-19-48(2,3)14-16-53(31,23-68-54)17-15-52(51,54)7/h9,13,24-47,55-67H,8,10-12,14-23H2,1-7H3/t24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,49-,50-,51+,52-,53+,54+/m0/s1
InChI KeyUOBSBOKXECYCJF-ICBDQQCRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Buddleja officinalisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • C-glycosyl compound
    • 

  • Oxepane
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.35ALOGPS
logP-0.59ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.18ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area336.83 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity260.22 m³·mol⁻¹ChemAxon
Polarizability37.73 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163106193  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available