NP-MRD: Showing NP-Card for (-)-Anguivioside III (NP0080445)

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Record Information

Version

2.0

Created at

2022-04-29 01:28:05 UTC

Updated at

2022-04-29 01:28:05 UTC

NP-MRD ID

NP0080445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Anguivioside III

Description

Indioside A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (-)-Anguivioside III is found in Solanum anguivi and Solanum lasiocarpum. Based on a literature review very few articles have been published on Indioside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203282D          

 62 70  0  0  1  0            999 V2000
   15.7062    3.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1595    2.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7892    1.5757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9656    1.5278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5123    2.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8826    2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717    0.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4014    0.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8548   -0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778   -0.0426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1245    0.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4948    1.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3184    1.4319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6887    2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354    2.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4118    2.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3287    4.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1523    4.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6056    3.5957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4293    3.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226    5.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348    3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415    2.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    2.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8476    1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    1.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9409    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937    2.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7470    1.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3768    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    1.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4701    2.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8834    3.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2843    1.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5514    1.5312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    2.1111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3349    2.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.3392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8594    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    1.8436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6277    2.6155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4417    2.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    3.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609   -1.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2425    0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831    2.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765    3.7395    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
  4  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 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
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  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
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  1  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 13 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  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  1  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
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 41 45  1  1  0  0  0
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 43 54  1  6  0  0  0
 38 55  1  1  0  0  0
 31 56  1  0  0  0  0
 27 56  1  0  0  0  0
 30 57  1  1  0  0  0
 11 58  1  1  0  0  0
 58 59  1  0  0  0  0
  3 60  1  1  0  0  0
  2 61  1  6  0  0  0
  1 62  1  1  0  0  0
M  END

     RDKit          3D

132140  0  0  0  0  0  0  0  0999 V2000
   -2.7574   -1.8373   -3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -1.0069   -3.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2070    0.0836   -2.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -0.0035   -2.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3502    1.0714   -1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    0.9780   -0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4534    1.4084    0.7401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4472    0.8252    2.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0624   -1.4300    2.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203282D          

 62 70  0  0  1  0            999 V2000
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 38 42  1  0  0  0  0
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 58 59  1  0  0  0  0
  3 60  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0080445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]11O[C@@H](O)[C@H](C)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O18/c1-17-12-28(47)44(62-38(17)54)18(2)29-26(61-44)14-24-22-7-6-20-13-21(8-10-42(20,4)23(22)9-11-43(24,29)5)57-41-37(60-40-35(53)33(51)30(48)19(3)56-40)36(32(50)27(15-45)58-41)59-39-34(52)31(49)25(46)16-55-39/h6,17-19,21-41,45-54H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1

> <INCHI_KEY>
YGPVRHSBAWKDQT-HQFFYUSISA-N

> <FORMULA>
C44H70O18

> <MOLECULAR_WEIGHT>
887.026

> <EXACT_MASS>
886.456215414

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
95.349215628233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,3S,4'S,5R,6R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-3,6-dioloxy]-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.032733390000000945

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.134685826753836

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.692264281482771

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5775283862869323

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
212.3358000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,3S,4'S,5R,6R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-3,6-dioloxy]-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-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      29.318   5.604   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.164   4.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.473   2.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.936   2.852   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      27.090   4.139   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      27.781   5.515   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      27.245   1.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.707   1.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.016   0.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      25.862  -1.277   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.479  -0.079   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.632   1.207   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.324   2.583   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.861   2.673   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.552   4.049   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.706   5.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.169   5.246   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.322   6.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.014   7.909   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.551   7.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.397   6.712   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.935   6.801   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      25.242   9.375   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      22.167   9.196   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.785   6.443   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.477   3.870   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.940   3.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.249   2.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.711   2.315   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.865   3.602   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.556   4.978   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.710   6.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.173   6.175   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.482   4.799   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.328   3.512   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.637   2.136   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.099   2.046   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.253   3.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.944   4.709   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.849   5.792   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.481   5.085   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.731   3.565   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.363   2.858   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.267   3.941   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.959   5.317   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.724   2.500   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.204   2.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.228   3.441   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.772   4.882   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.291   5.132   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.796   6.073   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.708   3.192   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.700   1.309   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.612   1.339   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.422   2.037   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.094   5.067   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.174   2.225   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.787  -1.456   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      23.634  -2.742   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      30.319   1.655   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      31.702   4.407   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      30.009   6.980   0.000  0.00  0.00           O+0
CONECT    1    2    6   62                                                  
CONECT    2    1    3   61                                                  
CONECT    3    2    4   60                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   58                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28   56                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35   57                                             
CONECT   31   30   32   56                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42   55                                             
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   38   43                                                  
CONECT   43   42   44   54                                                  
CONECT   44   43   45   46   50                                             
CONECT   45   44   41                                                       
CONECT   46   44   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   44                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   46                                                            
CONECT   54   43                                                            
CONECT   55   38                                                            
CONECT   56   31   27                                                       
CONECT   57   30                                                            
CONECT   58   11   59                                                       
CONECT   59   58                                                            
CONECT   60    3                                                            
CONECT   61    2                                                            
CONECT   62    1                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₀O₁₈

Average Mass

887.0260 Da

Monoisotopic Mass

886.45622 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,3S,4'S,5R,6R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-3,6-dioloxy]-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]11O[C@@H](O)[C@H](C)C[C@@H]1O

InChI Identifier

InChI=1S/C44H70O18/c1-17-12-28(47)44(62-38(17)54)18(2)29-26(61-44)14-24-22-7-6-20-13-21(8-10-42(20,4)23(22)9-11-43(24,29)5)57-41-37(60-40-35(53)33(51)30(48)19(3)56-40)36(32(50)27(15-45)58-41)59-39-34(52)31(49)25(46)16-55-39/h6,17-19,21-41,45-54H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1

InChI Key

YGPVRHSBAWKDQT-HQFFYUSISA-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
Solanum anguivi	Plant	KNApSAcK
Solanum indicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
23-hydroxysteroid
Prostaglandin skeleton
Eicosanoid
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Oxane
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	-0.1	ALOGPS
logP	-0.033	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	212.34 m³·mol⁻¹	ChemAxon
Polarizability	95.35 Å³	ChemAxon
Number of Rings	9	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

10235834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21603543

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Anguivioside III (NP0080445)

MOL for NP0080445 ((-)-Anguivioside III)

3D MOL for NP0080445 ((-)-Anguivioside III)

3D SDF for NP0080445 ((-)-Anguivioside III)

3D-SDF for NP0080445 ((-)-Anguivioside III)

PDB for NP0080445 ((-)-Anguivioside III)

3D PDB for NP0080445 ((-)-Anguivioside III)

SMILES for NP0080445 ((-)-Anguivioside III)

INCHI for NP0080445 ((-)-Anguivioside III)

Structure for NP0080445 ((-)-Anguivioside III)

3D Structure for NP0080445 ((-)-Anguivioside III)