NP-MRD: Showing NP-Card for Hederagenin 28-O-beta-D-glucopyranosyl ester (NP0141207)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:17:38 UTC

Updated at

2022-06-29 22:17:38 UTC

NP-MRD ID

NP0141207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hederagenin 28-O-beta-D-glucopyranosyl ester

Description

Hederagenin 28-O-beta-D-glucopyranoside 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. Hederagenin 28-O-beta-D-glucopyranosyl ester is found in Eleutherococcus senticosus, Juglans regia and Kalopanax septemlobus. It was first documented in 2011 (PMID: 21830891). Based on a literature review a small amount of articles have been published on hederagenin 28-O-beta-D-glucopyranoside (PMID: 21309591) (PMID: 21870831) (PMID: 25264916).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200172D          

 45 50  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   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
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 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
 18 19  1  0  0  0  0
 19 14  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  1  0  0  0
 15 40  1  6  0  0  0
 10 41  1  1  0  0  0
  6 42  1  1  0  0  0
  6 43  1  6  0  0  0
 43 44  1  0  0  0  0
  5 45  1  1  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -2.4621   -4.9649    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -3.7020   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -4.2330   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -2.9483   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.6248   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.8505   -0.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3475   -0.6706    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -1.1319    1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -0.0059    0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    0.1524    0.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7007   -0.4811    0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6358    0.2868   -0.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1941    0.7721   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2266    1.5456   -2.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2077    1.4120    0.4220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2852    0.9253    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2375    2.0217    1.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3124    3.4191    1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334    1.6088    1.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0686    1.9303    2.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    0.5474   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    0.5212   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -0.2044   -0.4085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4472   -1.2397   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -0.9319    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.0915    1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -0.5944    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -0.1529    0.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3763    0.3154    0.7528 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7186    1.0318    2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.9273    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268   -0.5783    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1680    0.4691   -0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2389    1.1667    0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    1.4779   -0.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4090    2.8153    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    1.7444   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    2.2312   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    1.0528   -0.4834 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7837    2.1977   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    1.5691   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.7220    0.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2486    1.6933    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -1.5132    0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0498   -3.0037    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -5.3183   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -5.7384    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -4.6670    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -3.4812   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -5.1169   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -4.6258   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -3.5434   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -2.6902   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -1.0493   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -1.8733   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -0.3494    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097   -0.3984   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -0.0753   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278    1.3110   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9043    2.4712   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6415    2.1496   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0798    1.5391    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    1.8245    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526    3.6756    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    2.2616    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211    2.9149    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    0.9928   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    1.1240    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.5612   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.0057   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.9329   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -1.3829   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -2.2464   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -1.6349    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.2331    2.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -1.4509    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.1245    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    1.9541    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    1.2519    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    0.3212    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -1.4975   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -1.5788    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -1.5464    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -0.3467    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588   -0.0379   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985    0.7493    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    3.1769    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    3.6139   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    2.7441    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    2.4859   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    0.8021   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    3.2172   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.3588   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    2.9628   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    2.6946    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    2.4608   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    1.0610   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    2.3679    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    2.3911    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    1.2596    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -1.2278    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -3.4539    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -3.3168    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 25 44  1  0
 44 45  1  0
  6  7  1  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 45  2  1  0
 19 10  1  0
 44  6  1  0
 42 23  1  0
 42 28  1  0
 39 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  6
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  6
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  6
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  1
 45102  1  0
 45103  1  0
 10 56  1  1
 12 57  1  6
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  6
 16 62  1  0
 17 63  1  1
 18 64  1  0
 19 65  1  6
 20 66  1  0
M  END


  Mrv1652306302200172D          

 45 50  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   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
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 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
 18 19  1  0  0  0  0
 19 14  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  1  0  0  0
 15 40  1  6  0  0  0
 10 41  1  1  0  0  0
  6 42  1  1  0  0  0
  6 43  1  6  0  0  0
 43 44  1  0  0  0  0
  5 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0141207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
WJMMBVSOQPALFO-DLQTVUGOSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.851

> <EXACT_MASS>
634.408083448

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.596   7.438   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7   42   43                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   41                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   40                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23   26                                             
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24   25                                             
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39   30                                                            
CONECT   40   15                                                            
CONECT   41   10                                                            
CONECT   42    6                                                            
CONECT   43    6   44                                                       
CONECT   44   43                                                            
CONECT   45    5                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
Hederagenin 28-O-beta-D-glucopyranosyl ester	ChEBI
Hederagenin 28-O-b-D-glucopyranosyl ester	Generator
Hederagenin 28-O-β-D-glucopyranosyl ester	Generator
Hederagenin 28-O-b-D-glucopyranoside	Generator
Hederagenin 28-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₆H₅₈O₉

Average Mass

634.8510 Da

Monoisotopic Mass

634.40808 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1

InChI Key

WJMMBVSOQPALFO-DLQTVUGOSA-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
Eleutherococcus senticosus	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Kalopanax septemlobus	LOTUS Database	35616633

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
Steroid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

carboxylic ester (CHEBI:67947 )
beta-D-glucoside (CHEBI:67947 )
monosaccharide derivative (CHEBI:67947 )
triterpenoid saponin (CHEBI:67947 )
pentacyclic triterpenoid (CHEBI:67947 )

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

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

19981565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21120798

PDB ID

Not Available

ChEBI ID

67947

Good Scents ID

Not Available

References

General References

Yang H, Jeong EJ, Kim J, Sung SH, Kim YC: Antiproliferative triterpenes from the leaves and twigs of Juglans sinensis on HSC-T6 cells. J Nat Prod. 2011 Apr 25;74(4):751-6. doi: 10.1021/np1008202. Epub 2011 Feb 10. [PubMed:21309591 ]
Quang TH, Ngan NT, Minh CV, Kiem PV, Nhiem NX, Tai BH, Thao NP, Tung NH, Song SB, Kim YH: Anti-inflammatory triterpenoid saponins from the stem bark of Kalopanax pictus. J Nat Prod. 2011 Sep 23;74(9):1908-15. doi: 10.1021/np200382s. Epub 2011 Aug 26. [PubMed:21870831 ]
Yan L, Yang X, Meng Z, Yuan Y, Xiao W, Wang Z, Huang W, Yang Z, Zhang C: Simultaneous quantification of Akebia saponin D and its five metabolites in human intestinal bacteria using ultra-performance liquid chromatography triple quadrupole mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2014 Nov 15;971:81-8. doi: 10.1016/j.jchromb.2014.09.013. Epub 2014 Sep 19. [PubMed:25264916 ]
Liu JJ, Wang XL, Guo BL, Huang WH, Xiao PG, Huang CQ, Zheng LZ, Zhang G, Qin L, Tu GZ: Triterpenoid saponins from Dipsacus asper and their activities in vitro. J Asian Nat Prod Res. 2011 Sep;13(9):851-60. doi: 10.1080/10286020.2011.598858. [PubMed:21830891 ]

Showing NP-Card for Hederagenin 28-O-beta-D-glucopyranosyl ester (NP0141207)

MOL for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

3D MOL for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

3D SDF for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

3D-SDF for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

PDB for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

3D PDB for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

SMILES for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

INCHI for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

Structure for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)

3D Structure for NP0141207 (Hederagenin 28-O-beta-D-glucopyranosyl ester)