NP-MRD: Showing NP-Card for Hellebosaponin B (NP0073517)

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Record Information

Version

2.0

Created at

2022-04-28 18:45:21 UTC

Updated at

2022-04-28 18:45:21 UTC

NP-MRD ID

NP0073517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hellebosaponin B

Description

[(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-7'-yl]methyl acetate 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. Hellebosaponin B is found in Helleborus caucasicus. Based on a literature review very few articles have been published on [(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-7'-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220452D          

 98109  0  0  1  0            999 V2000
   10.8476    1.2881    0.0000 C   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
   10.7645    2.7146    0.0000 C   0  0  0  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  1  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
   10.0240    1.2401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6537    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1070   -0.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9306   -0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137   -1.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900   -1.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7367   -0.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9131   -0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9962   -2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6259   -3.1353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8023   -3.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3489   -2.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7192   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320   -3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -4.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0792   -3.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7089   -4.5619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8948   -4.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705   -5.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077   -5.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0877   -5.2948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9033   -5.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2246   -6.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6906   -2.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8198   -2.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -3.0395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9028   -3.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561   -4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1797   -4.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5500   -3.6808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0967   -2.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4670   -2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3736   -3.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6330   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7856   -1.8562    0.0000 O   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
    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
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    5.5514    1.5312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  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  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
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7329    3.5212    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
    2.2907    3.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7678    3.7580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9537    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6625    2.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1854    2.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8942    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    2.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0114    3.8610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6150    5.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    6.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    4.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    4.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -0.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909   -1.1309    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
   12.0415    2.0732    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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  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
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  0  0  0
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 21 22  1  0  0  0  0
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M  END

     RDKit          3D

196207  0  0  0  0  0  0  0  0999 V2000
    7.4444   -1.9853   -2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29125  1  0
 29126  1  0
 30127  1  1
 31128  1  0
 32129  1  6
 33130  1  0
 34131  1  1
 35132  1  0
 36133  1  1
 38134  1  1
 40135  1  1
 41136  1  0
 41137  1  0
 41138  1  0
 42139  1  1
 45140  1  0
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 51146  1  0
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 55150  1  0
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 61155  1  0
 61156  1  0
 61157  1  0
 62158  1  6
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 63160  1  0
 64161  1  0
 64162  1  0
 66163  1  0
 66164  1  0
 66165  1  0
 67166  1  6
 68167  1  1
 69168  1  0
 69169  1  0
 72170  1  0
 72171  1  0
 72172  1  0
  3101  1  0
  3102  1  0
  1 99  1  0
  1100  1  0
 97195  1  1
 98196  1  0
 95193  1  6
 96194  1  0
 82181  1  6
 84182  1  6
 86183  1  6
 87184  1  0
 87185  1  0
 88186  1  0
 89187  1  6
 90188  1  0
 91189  1  6
 92190  1  0
 93191  1  1
 94192  1  0
M  END


  Mrv1652304282220452D          

 98109  0  0  1  0            999 V2000
   10.8476    1.2881    0.0000 C   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
   10.7645    2.7146    0.0000 C   0  0  0  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  1  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
   10.0240    1.2401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6537    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9306   -0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137   -1.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900   -1.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.9962   -2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6259   -3.1353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8023   -3.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3489   -2.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7192   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2381   -4.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8198   -2.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1797   -4.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5500   -3.6808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0967   -2.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4670   -2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7856   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 55 97  1  1  0  0  0
  2 98  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0073517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@]3(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)C[C@@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]9OC[C@](O)(CO)[C@H]9O)[C@H]8O)[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@@H]3COC(C)=O)OCC2=C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C64H98O34/c1-22-16-87-64(53(80)47(22)93-56-45(78)42(75)48(23(2)88-56)94-57-44(77)41(74)40(73)36(15-65)91-57)32(17-83-25(4)67)38-35(98-64)14-31-29-9-8-27-12-28(69)13-37(62(27,7)30(29)10-11-61(31,38)6)92-59-52(50(34(71)19-85-59)95-55-43(76)39(72)33(70)18-84-55)97-58-46(79)51(49(24(3)89-58)90-26(5)68)96-60-54(81)63(82,20-66)21-86-60/h8,23-24,28-60,65-66,69-82H,1,9-21H2,2-7H3/t23-,24+,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64+/m1/s1

> <INCHI_KEY>
OZOFFUZWGOCADJ-KRLVWZQSSA-N

> <FORMULA>
C64H98O34

> <MOLECULAR_WEIGHT>
1411.454

> <EXACT_MASS>
1410.593950236

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
196

> <JCHEM_AVERAGE_POLARIZABILITY>
141.5023511823205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-7'-yl]methyl acetate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-5.480726104

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.823880949545808

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.424872101396609

> <JCHEM_PKA_STRONGEST_BASIC>
-3.683376796007523

> <JCHEM_POLAR_SURFACE_AREA>
505.5000000000002

> <JCHEM_REFRACTIVITY>
317.4920999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-7'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      20.249   2.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.940   3.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.094   5.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.556   4.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710   6.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.173   6.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.482   4.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.328   3.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.865   3.602   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711   2.315   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.020   0.939   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.866  -0.348   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.404  -0.258   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.250  -1.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.559  -2.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.021  -3.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.175  -1.724   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.638  -1.814   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.947  -3.190   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.793  -4.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.102  -5.853   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.564  -5.942   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.718  -4.655   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.409  -3.279   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.181  -4.745   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.873  -7.318   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.336  -7.408   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.644  -8.784   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.489  -6.121   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.948  -7.139   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.257  -8.515   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.737  -8.765   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.505 -10.288   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.881 -10.979   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.964  -9.884   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.486 -10.116   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.353 -12.425   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.845 -12.180   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.367 -11.946   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.089  -5.308   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.330  -4.387   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.176  -5.674   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.485  -7.050   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      19.331  -8.336   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.869  -8.247   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.560  -6.871   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.714  -5.584   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.405  -4.208   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.097  -6.781   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.715  -9.534   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      22.000  -3.465   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.174   2.225   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.637   2.136   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.099   2.046   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.253   3.333   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.944   4.709   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.849   5.792   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.481   5.085   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.731   3.565   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.363   2.858   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.267   3.941   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.959   5.317   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.724   2.500   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.204   2.250   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.228   3.441   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.708   3.192   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.772   4.882   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.291   5.132   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       8.835   6.573   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.796   6.073   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       4.276   5.824   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.300   7.015   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.780   6.765   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.237   5.324   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.213   4.133   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       3.732   4.383   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       1.669   2.692   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -0.283   5.075   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -1.259   6.266   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -0.715   7.707   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -1.691   8.898   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -3.211   8.648   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -3.755   7.207   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -2.779   6.016   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -3.322   4.575   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -5.274   6.958   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -4.187   9.839   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -1.148  10.339   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -2.124  11.530   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       0.804   7.956   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       3.843   8.456   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      10.130   1.336   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      11.333   0.374   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      11.101  -1.149   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       9.666  -1.709   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      12.303  -2.111   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      12.422   2.037   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      22.477   3.870   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   98                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   56                                                  
CONECT    8    7    9   53                                                  
CONECT    9    8    4   10   52                                             
CONECT   10    9    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   51                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37   38                                             
CONECT   35   34   31   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   34   39                                                       
CONECT   39   38                                                            
CONECT   40   20                                                            
CONECT   41   16   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   42   48                                                  
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   45                                                            
CONECT   51   15                                                            
CONECT   52    9                                                            
CONECT   53    8   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   59   97                                             
CONECT   56   55    7   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   55   60                                                  
CONECT   60   59   61   92                                                  
CONECT   61   60   62   63   68                                             
CONECT   62   61   58                                                       
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   70                                                  
CONECT   68   67   61   69                                                  
CONECT   69   68                                                            
CONECT   70   67   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73   91                                                  
CONECT   73   72   74   90                                                  
CONECT   74   73   75   78                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75   71                                                       
CONECT   77   75                                                            
CONECT   78   74   79                                                       
CONECT   79   78   80   84                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   88                                                  
CONECT   82   81   83   87                                                  
CONECT   83   82   84   86                                                  
CONECT   84   83   79   85                                                  
CONECT   85   84                                                            
CONECT   86   83                                                            
CONECT   87   82                                                            
CONECT   88   81   89                                                       
CONECT   89   88                                                            
CONECT   90   73                                                            
CONECT   91   72                                                            
CONECT   92   60   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   55                                                            
CONECT   98    2                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  218    0
END

View in JSmol

Synonyms

Value

Source

[(1's,2S,2's,3S,4S,4's,7'r,8'r,9's,12's,13'r,14'r,16'r)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-en-7'-yl]methyl acetic acid

Generator

Chemical Formula

C₆₄H₉₈O₃₄

Average Mass

1411.4540 Da

Monoisotopic Mass

1410.59395 Da

IUPAC Name

Traditional Name

(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-7'-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@]3(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)C[C@@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]9OC[C@](O)(CO)[C@H]9O)[C@H]8O)[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@@H]3COC(C)=O)OCC2=C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C64H98O34/c1-22-16-87-64(53(80)47(22)93-56-45(78)42(75)48(23(2)88-56)94-57-44(77)41(74)40(73)36(15-65)91-57)32(17-83-25(4)67)38-35(98-64)14-31-29-9-8-27-12-28(69)13-37(62(27,7)30(29)10-11-61(31,38)6)92-59-52(50(34(71)19-85-59)95-55-43(76)39(72)33(70)18-84-55)97-58-46(79)51(49(24(3)89-58)90-26(5)68)96-60-54(81)63(82,20-66)21-86-60/h8,23-24,28-60,65-66,69-82H,1,9-21H2,2-7H3/t23-,24+,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64+/m1/s1

InChI Key

OZOFFUZWGOCADJ-KRLVWZQSSA-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
Helleborus caucasicus	Plant	KNApSAcK

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
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-0.48	ALOGPS
logP	-5.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	505.5 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	317.49 m³·mol⁻¹	ChemAxon
Polarizability	141.5 Å³	ChemAxon
Number of Rings	12	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

163036294

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hellebosaponin B (NP0073517)

MOL for NP0073517 (Hellebosaponin B)

3D MOL for NP0073517 (Hellebosaponin B)

3D SDF for NP0073517 (Hellebosaponin B)

3D-SDF for NP0073517 (Hellebosaponin B)

PDB for NP0073517 (Hellebosaponin B)

3D PDB for NP0073517 (Hellebosaponin B)

SMILES for NP0073517 (Hellebosaponin B)

INCHI for NP0073517 (Hellebosaponin B)

Structure for NP0073517 (Hellebosaponin B)

3D Structure for NP0073517 (Hellebosaponin B)