NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol (NP0243712)

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Record Information

Version

2.0

Created at

2022-09-07 04:19:22 UTC

Updated at

2022-09-07 04:19:23 UTC

NP-MRD ID

NP0243712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol

Description

(23S,25R)-3beta,23-Dihydroxy-6alpha-(beta-D-glucopyranosyloxy)-5alpha-spirostane 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. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol is found in Agave utahensis. Based on a literature review very few articles have been published on (23S,25R)-3beta,23-Dihydroxy-6alpha-(beta-D-glucopyranosyloxy)-5alpha-spirostane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206192D          

 43 49  0  0  1  0            999 V2000
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6385   -0.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4621   -0.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9154   -1.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390   -1.4959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1923   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0159   -2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093   -0.7587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9329   -0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6560   -0.0694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0263    0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8324   -0.1173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3791    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5135   -1.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  1  0  0  0
  4 35  1  1  0  0  0
 36 35  1  6  0  0  0
  2 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
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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   -0.7072    0.1002    0.3859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3479   -0.9468    0.2728 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5527   -0.6190    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.6856    0.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
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 22 68  1  6
 23 69  1  0
 23 70  1  0
 24 71  1  6
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  6
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  6
 43 97  1  0
M  END


  Mrv1652309072206192D          

 43 49  0  0  1  0            999 V2000
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6385   -0.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4621   -0.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9154   -1.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390   -1.4959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1923   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0159   -2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1093   -0.7587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9329   -0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6560   -0.0694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0263    0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8324   -0.1173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3791    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5135   -1.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  1  0  0  0
  4 35  1  1  0  0  0
 36 35  1  6  0  0  0
  2 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
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0243712

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O10/c1-15-9-25(36)33(40-14-15)16(2)26-23(43-33)12-20-18-11-22(41-30-29(39)28(38)27(37)24(13-34)42-30)21-10-17(35)5-7-31(21,3)19(18)6-8-32(20,26)4/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+/m1/s1

> <INCHI_KEY>
UWLLQQJHSYZGDW-BFZFRUQESA-N

> <FORMULA>
C33H54O10

> <MOLECULAR_WEIGHT>
610.785

> <EXACT_MASS>
610.371697939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.29360642243194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,16'-dioloxy]oxane-3,4,5-triol

> <JCHEM_LOGP>
1.4070823516666677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.951389885153802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.170494459389234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909907093709338

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
154.67280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,16'-dioloxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.263  -1.595   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      24.109  -2.882   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.646  -2.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.492  -4.079   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      28.030  -3.990   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      26.337  -1.416   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      27.875  -1.327   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.491  -0.129   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.182   1.247   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.954  -0.219   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.108   1.068   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.159  -2.752   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    7   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    6    3   34                                             
CONECT   34   33                                                            
CONECT   35    4   36                                                       
CONECT   36   35    2   37   42                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
(23S,25R)-3b,23-Dihydroxy-6a-(b-D-glucopyranosyloxy)-5a-spirostane	Generator
(23S,25R)-3Β,23-dihydroxy-6α-(β-D-glucopyranosyloxy)-5α-spirostane	Generator

Chemical Formula

C₃₃H₅₄O₁₀

Average Mass

610.7850 Da

Monoisotopic Mass

610.37170 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,16'-dioloxy]oxane-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]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11OC[C@H](C)C[C@@H]1O

InChI Identifier

InChI=1S/C33H54O10/c1-15-9-25(36)33(40-14-15)16(2)26-23(43-33)12-20-18-11-22(41-30-29(39)28(38)27(37)24(13-34)42-30)21-10-17(35)5-7-31(21,3)19(18)6-8-32(20,26)4/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+/m1/s1

InChI Key

UWLLQQJHSYZGDW-BFZFRUQESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Agave utahensis	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
23-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen 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	1.41	ChemAxon
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	154.67 m³·mol⁻¹	ChemAxon
Polarizability	68.29 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

102145998

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol (NP0243712)

MOL for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

3D MOL for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

3D SDF for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

3D-SDF for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

PDB for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

3D PDB for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

SMILES for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

INCHI for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

Structure for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)

3D Structure for NP0243712 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(1'r,2s,2's,3s,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy]oxane-3,4,5-triol)