NP-MRD: Showing NP-Card for (+)-Yesanchinoside J (NP0080960)

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Record Information

Version

1.0

Created at

2022-04-29 01:56:19 UTC

Updated at

2022-04-29 01:56:19 UTC

NP-MRD ID

NP0080960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Yesanchinoside J

Description

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (+)-Yesanchinoside J is found in Panax japonicus and Panax pseudo-ginseng var.japonicus . Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203562D          

 89 97  0  0  1  0            999 V2000
    8.8587   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8269   -1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4083   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -0.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4687   -1.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4227    0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -2.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -2.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -3.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5715   -4.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4485   -5.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0998   -4.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9870   -3.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7411   -6.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7309   -8.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -6.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -3.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -1.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8618   -3.1767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3299   -2.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6102   -1.7701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2057   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254   -4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  6  0  0  0
 13 12  1  1  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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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  2 88  1  6  0  0  0
  1 89  1  1  0  0  0
M  END

     RDKit          3D

191199  0  0  0  0  0  0  0  0999 V2000
   -5.9476   -1.8019   -6.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1281   -1.1499   -6.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5001    0.0094   -6.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8661   -1.7389   -5.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -1.0266   -4.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6486   -1.8081   -3.5061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7981   -2.0305   -2.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5017   -0.9633   -1.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6384   -0.0512   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297    0.1099   -1.6372 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.0405   -0.6376   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0623    1.9249    0.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0114    2.6295   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.6147   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3256   -0.2661   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.4394    0.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8281   -0.8671    0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.8401    1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3684    0.7322    2.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9591    0.7396    2.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0960    0.9968    4.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    1.9393    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    2.5291    2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    1.8017    1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5746   -1.4651   -1.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8982   -1.1732   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8967   -0.9907   -1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1227   -0.7196   -0.8630 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0735   -1.6784   -1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203562D          

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M  END
> <DATABASE_ID>
NP0080960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C61H102O28/c1-25(2)11-10-15-61(9,89-55-50(78)45(73)41(69)33(85-55)24-82-53-48(76)44(72)40(68)32(84-53)23-81-52-47(75)38(66)29(65)21-80-52)27-12-17-60(8)37(27)28(64)19-35-58(6)16-14-36(57(4,5)34(58)13-18-59(35,60)7)87-56-51(46(74)42(70)31(86-56)22-79-26(3)63)88-54-49(77)43(71)39(67)30(20-62)83-54/h11,27-56,62,64-78H,10,12-24H2,1-9H3/t27-,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-,58-,59+,60+,61-/m0/s1

> <INCHI_KEY>
JDDJBUWBGUZKCK-HRRRNAAKSA-N

> <FORMULA>
C61H102O28

> <MOLECULAR_WEIGHT>
1283.459

> <EXACT_MASS>
1282.655762644

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
135.28994794763304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-2.2507800710000003

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.086178514878588

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676715695721047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995882717

> <JCHEM_POLAR_SURFACE_AREA>
442.28000000000014

> <JCHEM_REFRACTIVITY>
302.4914

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.568  -1.678   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.084  -1.407   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.607   0.042   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.077  -2.584   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.762  -0.535   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.664  -1.115   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.875  -2.641   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.301  -3.221   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.517  -2.276   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.307  -0.750   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.880  -0.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.669   1.356   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.522   0.195   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.944  -2.856   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.512  -4.747   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.939  -5.327   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.149  -6.852   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.933  -7.798   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.507  -7.217   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.144  -9.323   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.571  -9.903   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.786  -8.958   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.576  -7.433   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.213  -9.539   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.423 -11.064   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.850 -11.644   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.061 -13.170   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.845 -14.115   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.487 -13.750   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.703 -12.805   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.492 -11.280   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -10.066 -10.699   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -13.129 -13.385   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -10.698 -15.276   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.781 -11.429   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.928 -10.268   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.033  -2.696   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.139  -4.333   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.719  -5.759   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.774  -6.975   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.244  -5.970   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.194  -2.425   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       5.921   2.832   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      11.988  -3.033   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      12.981  -4.210   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      12.458  -5.659   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.942  -5.930   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.949  -4.752   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.472  -3.304   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       9.480  -2.127   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       8.433  -5.024   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      10.419  -7.378   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      13.451  -6.836   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      12.927  -8.284   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
CONECT    1    2    6   89                                                  
CONECT    2    1    3   88                                                  
CONECT    3    2    4   76                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24   75                                             
CONECT   17   16   18   21                                                  
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28   74                                             
CONECT   24   23   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   73                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   23   29   72                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   65   71                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   64                                                  
CONECT   49   48   50   63                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   45                                                       
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   54                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   49                                                            
CONECT   64   48                                                            
CONECT   65   32   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   32                                                            
CONECT   72   28                                                            
CONECT   73   26                                                            
CONECT   74   23                                                            
CONECT   75   16                                                            
CONECT   76    3   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   86                                                  
CONECT   80   79   81   85                                                  
CONECT   81   80   82   84                                                  
CONECT   82   81   77   83                                                  
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85   80                                                            
CONECT   86   79   87                                                       
CONECT   87   86                                                            
CONECT   88    2                                                            
CONECT   89    1                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  194    0
END

View in JSmol

Synonyms

Value

Source

[(2R,3S,4S,5R,6R)-3,4-Dihydroxy-6-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetic acid

Generator

Chemical Formula

C₆₁H₁₀₂O₂₈

Average Mass

1283.4590 Da

Monoisotopic Mass

1282.65576 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C61H102O28/c1-25(2)11-10-15-61(9,89-55-50(78)45(73)41(69)33(85-55)24-82-53-48(76)44(72)40(68)32(84-53)23-81-52-47(75)38(66)29(65)21-80-52)27-12-17-60(8)37(27)28(64)19-35-58(6)16-14-36(57(4,5)34(58)13-18-59(35,60)7)87-56-51(46(74)42(70)31(86-56)22-79-26(3)63)88-54-49(77)43(71)39(67)30(20-62)83-54/h11,27-56,62,64-78H,10,12-24H2,1-9H3/t27-,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-,58-,59+,60+,61-/m0/s1

InChI Key

JDDJBUWBGUZKCK-HRRRNAAKSA-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
Panax Japonicus	Plant	KNApSAcK
Panax pseudo-ginseng var.japonicus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroidal glycoside
Oligosaccharide
14-alpha-methylsteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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	-0.6	ALOGPS
logP	-2.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	442.28 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	302.49 m³·mol⁻¹	ChemAxon
Polarizability	135.29 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

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

162888163

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Yesanchinoside J (NP0080960)

MOL for NP0080960 ((+)-Yesanchinoside J)

3D MOL for NP0080960 ((+)-Yesanchinoside J)

3D SDF for NP0080960 ((+)-Yesanchinoside J)

3D-SDF for NP0080960 ((+)-Yesanchinoside J)

PDB for NP0080960 ((+)-Yesanchinoside J)

3D PDB for NP0080960 ((+)-Yesanchinoside J)

SMILES for NP0080960 ((+)-Yesanchinoside J)

INCHI for NP0080960 ((+)-Yesanchinoside J)

Structure for NP0080960 ((+)-Yesanchinoside J)

3D Structure for NP0080960 ((+)-Yesanchinoside J)