NP-MRD: Showing NP-Card for Lasianthoside A (NP0077657)

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Record Information

Version

2.0

Created at

2022-04-28 22:47:09 UTC

Updated at

2022-04-28 22:47:09 UTC

NP-MRD ID

NP0077657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lasianthoside A

Description

Lisianthoside A belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Lasianthoside A is found in Caralluma lasiantha. Based on a literature review very few articles have been published on Lisianthoside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200472D          

 66 73  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4378    0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    1.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6903    1.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1967    0.9612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8858    0.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3921   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    2.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    2.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    3.5665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5179    4.3307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0242    4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8415    4.8692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1524    4.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6460    3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    3.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    5.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    5.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026   -1.6747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7345   -2.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5466   -2.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8269   -1.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2951   -0.7535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4829   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6390   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542   -3.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    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
  4  5  2  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 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
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  1  1  0  0  0
 25 30  1  6  0  0  0
 24 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  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
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  6  0  0  0
 14 43  1  1  0  0  0
  2 44  1  1  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 49 52  1  6  0  0  0
 52 53  1  0  0  0  0
 48 54  1  6  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 59 61  1  6  0  0  0
 61 62  1  0  0  0  0
 58 63  1  1  0  0  0
 57 64  1  6  0  0  0
 56 65  1  1  0  0  0
 47 66  1  6  0  0  0
M  END

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
    6.8711    0.5439   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902    0.5678   -1.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978   -0.6957   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6191   -0.6233    0.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7358    0.1107    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8749   -0.6938    0.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8312   -0.1078    0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7522   -1.0556    1.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7624   -0.3473    2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7274   -1.2783    2.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -1.6778    0.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2825   -3.0624    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9278   -1.1806   -1.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6067   -0.0166   -1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4527   -0.8635   -1.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8093   -1.9195   -2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5032    3.1383   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4471   -1.6060   -2.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200472D          

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M  END
> <DATABASE_ID>
NP0077657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC=C5[C@@H]4CC=C3C2)[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O20/c1-18(60-42-36(55)34(53)31(50)28(65-42)17-59-41-35(54)32(51)29(48)19(2)61-41)24-9-10-25-23-8-7-21-15-22(11-13-45(21,4)26(23)12-14-46(24,25)5)63-44-38(57)40(58-6)39(20(3)62-44)66-43-37(56)33(52)30(49)27(16-47)64-43/h7,10,18-20,22-24,26-44,47-57H,8-9,11-17H2,1-6H3/t18-,19+,20-,22+,23+,24-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-/m1/s1

> <INCHI_KEY>
CBEJROSPGLWMSR-PQWLEYISSA-N

> <FORMULA>
C46H74O20

> <MOLECULAR_WEIGHT>
947.078

> <EXACT_MASS>
946.477344783

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
101.39224409611815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(1R)-1-[(1S,2R,5S,10R,14S,15R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,11-dien-14-yl]ethoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.3781179759999995

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.093803710687254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.678798715218187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486681806581904

> <JCHEM_POLAR_SURFACE_AREA>
305.59999999999997

> <JCHEM_REFRACTIVITY>
226.95180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(1R)-1-[(1S,2R,5S,10R,14S,15R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,11-dien-14-yl]ethoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.452  -1.269   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.128   0.157   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.817   1.373   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.237   2.799   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.289   3.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.234   1.794   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.653   0.368   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.599  -0.848   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.759   2.005   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.869   4.436   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.182   4.015   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.602   5.442   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.547   6.657   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.967   8.084   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.912   9.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.437   9.089   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.018   7.663   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.073   6.447   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.543   7.452   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.383  10.305   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.332  10.726   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.559   8.295   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.490  -5.117   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      19.045  -3.126   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.038  -4.303   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.554  -4.032   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.077  -2.584   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.084  -1.407   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      19.568  -1.678   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      21.607   0.042   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      23.123   0.313   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      23.593  -2.313   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      22.546  -5.210   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      19.514  -5.752   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   43                                             
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34                                                            
CONECT   43   14                                                            
CONECT   44    2   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   66                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   49   53                                                       
CONECT   53   52                                                            
CONECT   54   48   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   65                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   56                                                            
CONECT   66   47                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₇₄O₂₀

Average Mass

947.0780 Da

Monoisotopic Mass

946.47734 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(1R)-1-[(1S,2R,5S,10R,14S,15R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,11-dien-14-yl]ethoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC=C5[C@@H]4CC=C3C2)[C@@H](C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C46H74O20/c1-18(60-42-36(55)34(53)31(50)28(65-42)17-59-41-35(54)32(51)29(48)19(2)61-41)24-9-10-25-23-8-7-21-15-22(11-13-45(21,4)26(23)12-14-46(24,25)5)63-44-38(57)40(58-6)39(20(3)62-44)66-43-37(56)33(52)30(49)27(16-47)64-43/h7,10,18-20,22-24,26-44,47-57H,8-9,11-17H2,1-6H3/t18-,19+,20-,22+,23+,24-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-/m1/s1

InChI Key

CBEJROSPGLWMSR-PQWLEYISSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caralluma lasiantha	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.37	ALOGPS
logP	-1.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	305.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	226.95 m³·mol⁻¹	ChemAxon
Polarizability	101.39 Å³	ChemAxon
Number of Rings	8	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

100958808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lasianthoside A (NP0077657)

MOL for NP0077657 (Lasianthoside A)

3D MOL for NP0077657 (Lasianthoside A)

3D SDF for NP0077657 (Lasianthoside A)

3D-SDF for NP0077657 (Lasianthoside A)

PDB for NP0077657 (Lasianthoside A)

3D PDB for NP0077657 (Lasianthoside A)

SMILES for NP0077657 (Lasianthoside A)

INCHI for NP0077657 (Lasianthoside A)

Structure for NP0077657 (Lasianthoside A)

3D Structure for NP0077657 (Lasianthoside A)