NP-MRD: Showing NP-Card for hypoglaucin a (NP0142161)

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Record Information

Version

2.0

Created at

2022-09-01 20:38:54 UTC

Updated at

2022-09-01 20:38:55 UTC

NP-MRD ID

NP0142161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hypoglaucin a

Description

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-eneoxy]-5-{[(1S,2R,3R,4R,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol 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. hypoglaucin a is found in Tacca chantrieri. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-eneoxy]-5-{[(1S,2R,3R,4R,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012222382D          

 61 69  0  0  1  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  1  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  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
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  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
   14.1923   -2.1852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7390   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0263    0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9329   -0.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3032    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3862   -1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2098   -1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5801   -0.6148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1268    0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4971    0.8117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0438    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3207    0.8596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6910    1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7740    0.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5976    0.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4037   -0.5669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8570   -1.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0159   -2.1372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -3.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2754   -3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -4.3489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584   -5.0382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -4.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.2531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3759   -4.2051    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  1  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
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  1  0  0  0
 26 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  1  0  0  0
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 40 48  1  0  0  0  0
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 17 50  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 11 57  1  0  0  0  0
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 59 57  1  1  0  0  0
  9 59  1  0  0  0  0
 59 60  1  0  0  0  0
  5 60  1  0  0  0  0
 60 61  1  6  0  0  0
M  END

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
   12.2539    2.2214   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963    1.8087   -0.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0275    1.4763   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806    0.0131   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734   -0.0514    0.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0361    0.5683    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8906    0.7108    0.7817 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6961    0.9209   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.0114    0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4100   -0.2156   -0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3193    1.0371   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    0.0060   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0444    3.8946   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309012222382D          

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M  END
> <DATABASE_ID>
NP0142161

> <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]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O[C@H]2C[C@H](C)[C@@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O15/c1-20-9-14-46(55-19-20)22(3)32-29(61-46)17-28-26-8-7-24-16-25(10-12-44(24,5)27(26)11-13-45(28,32)6)57-43-41(58-30-15-21(2)33(48)37(52)35(30)50)40(36(51)31(18-47)59-43)60-42-39(54)38(53)34(49)23(4)56-42/h7,20-23,25-43,47-54H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43+,44-,45-,46+/m0/s1

> <INCHI_KEY>
SRFKCMVQTOGLCC-NSNPDTTGSA-N

> <FORMULA>
C46H74O15

> <MOLECULAR_WEIGHT>
867.083

> <EXACT_MASS>
866.502771683

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.3354146606999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,5S,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'-eneoxy]-5-{[(1S,2R,3R,4R,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.0152031700000004

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.632649750043282

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.072430138128139

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981090975500633

> <JCHEM_POLAR_SURFACE_AREA>
226.44999999999996

> <JCHEM_REFRACTIVITY>
217.8703000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,5S,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'-eneoxy]-5-{[(1S,2R,3R,4R,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      26.492  -4.079   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      25.646  -2.792   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.337  -1.416   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.491  -0.129   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.182   1.247   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      27.875  -1.327   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.566   0.050   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      28.721  -2.613   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.258  -2.524   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      30.950  -1.148   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.103   0.139   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      30.795   1.515   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.948   2.802   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.332   1.605   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      33.023   2.981   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      33.178   0.318   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      34.716   0.407   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      32.487  -1.058   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      33.333  -2.345   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      28.030  -3.990   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      28.876  -5.276   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      28.185  -6.652   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.647  -6.742   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.956  -8.118   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.419  -8.208   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.802  -9.405   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      26.111 -10.781   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      28.340  -9.315   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      29.186 -10.602   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      29.031  -7.939   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      30.568  -7.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   60                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   59                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   57                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   50                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   28   37                                                  
CONECT   37   36                                                            
CONECT   38   26   19   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49                                                  
CONECT   49   48                                                            
CONECT   50   17   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   15   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   12   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   11   58   59                                             
CONECT   58   57                                                            
CONECT   59   57    9   60                                                  
CONECT   60   59    5   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₇₄O₁₅

Average Mass

867.0830 Da

Monoisotopic Mass

866.50277 Da

IUPAC Name

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]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O[C@H]2C[C@H](C)[C@@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1

InChI Identifier

InChI=1S/C46H74O15/c1-20-9-14-46(55-19-20)22(3)32-29(61-46)17-28-26-8-7-24-16-25(10-12-44(24,5)27(26)11-13-45(28,32)6)57-43-41(58-30-15-21(2)33(48)37(52)35(30)50)40(36(51)31(18-47)59-43)60-42-39(54)38(53)34(49)23(4)56-42/h7,20-23,25-43,47-54H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43+,44-,45-,46+/m0/s1

InChI Key

SRFKCMVQTOGLCC-NSNPDTTGSA-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
Tacca chantrieri	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
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Ketal
Cyclohexanol
Oxane
Cyclitol or derivatives
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	1.74	ALOGPS
logP	2.02	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	226.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	217.87 m³·mol⁻¹	ChemAxon
Polarizability	96.34 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

34980874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71446540

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hypoglaucin a (NP0142161)

MOL for NP0142161 (hypoglaucin a)

3D MOL for NP0142161 (hypoglaucin a)

3D SDF for NP0142161 (hypoglaucin a)

3D-SDF for NP0142161 (hypoglaucin a)

PDB for NP0142161 (hypoglaucin a)

3D PDB for NP0142161 (hypoglaucin a)

SMILES for NP0142161 (hypoglaucin a)

INCHI for NP0142161 (hypoglaucin a)

Structure for NP0142161 (hypoglaucin a)

3D Structure for NP0142161 (hypoglaucin a)