NP-MRD: Showing NP-Card for Bacopasaponin E (NP0070925)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 16:20:24 UTC

Updated at

2022-04-28 16:20:24 UTC

NP-MRD ID

NP0070925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bacopasaponin E

Description

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15R,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Bacopasaponin E is found in Bacopa monnieri . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15R,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218202D          

 72 81  0  0  1  0            999 V2000
    5.7026    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5171    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    2.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3828    1.4873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8846    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    1.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0631    2.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3794    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9061    1.2827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    1.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8835    2.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3274    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2578    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3684   -0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0306    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3668   -1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5833   -1.1064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0322   -1.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    3.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369    1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    1.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1567    1.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -0.1561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5241   -0.2632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0224    0.3917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2043    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3186   -1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -1.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0204   -1.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0857   -0.6693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4588   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -3.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7095   -1.6801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5276   -1.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293   -2.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7130   -2.9898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8950   -3.0969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3933   -2.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5752   -2.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787   -3.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8473   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3491   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -0.8110    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 11 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 27 30  1  6  0  0  0
 26 31  1  6  0  0  0
 21 32  1  6  0  0  0
 19 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
  8 39  1  1  0  0  0
  5 40  1  1  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 43  1  1  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 51 50  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  1  0  0  0
 54 57  1  6  0  0  0
 53 58  1  1  0  0  0
 58 59  1  0  0  0  0
 48 60  1  6  0  0  0
 61 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 66 67  1  1  0  0  0
 65 68  1  6  0  0  0
 64 69  1  1  0  0  0
 63 70  1  6  0  0  0
 70 71  1  0  0  0  0
 47 72  1  6  0  0  0
M  END

     RDKit          3D

154163  0  0  0  0  0  0  0  0999 V2000
   -6.8918   -5.2204   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018   -4.7886    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6276   -5.8116    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8953   -3.5337    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -2.5739   -0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1708   -1.2007   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107   -0.1855    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0298   -0.4265    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134    1.0422   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8103    1.5479   -1.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8957    2.5198   -1.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    3.7389   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4269    4.2963   -1.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3660    5.5734   -1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3021    3.3600   -2.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8886    3.3690   -3.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2508    1.9843   -1.6427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8823    1.1445   -2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063   -0.5431   -0.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6539    0.1735   -0.6680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3848    1.2638    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    1.7904   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.7030    0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5769    1.0867    0.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0459    1.7681   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    2.0548    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    2.4727    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    1.3205    1.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9015    1.4602    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    1.8138    1.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4370    3.0874    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    3.0464   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    1.9571   -1.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0650    1.1678   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    1.1165   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9148   -0.1331   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -0.4693   -1.5113 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2593   -0.6668   -2.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -1.0610   -3.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4069   -1.2730   -4.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755   -1.6791   -5.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9376   -2.3813   -2.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1612   -2.1958   -2.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333   -2.8642   -1.6726 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7443   -3.2784   -2.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -1.6694   -0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9901   -1.4055   -0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    0.9370    0.9205 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3201    1.3071    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727    0.2635    2.5688 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3172    0.5428    3.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    1.4459    4.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2282    1.3977    5.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.3229    6.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    1.1288    3.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0278    2.2992    3.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.1333    2.6959 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6004   -1.1325    3.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.0131    1.6568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9956   -0.3979    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -1.0542    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.1772    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1770   -1.1342   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.5995   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -0.4852   -0.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1219   -0.1337   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -0.9276   -0.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8857   -1.5642    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -2.3787    0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118   -2.0309   -0.6058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2086   -1.9497   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654   -2.7649   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177   -4.9830   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558   -4.7651   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0004   -6.3126   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023   -6.2066    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0823   -5.3980    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043   -6.6544    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3399   -3.1917    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4116   -3.0042   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6255   -0.7977   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832   -1.2547    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7715   -1.4523    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    0.2538    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970   -0.3161    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683    0.7405   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    4.4422   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7654    3.6640   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8732    4.3420   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0138    6.1441   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3637    3.6752   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5143    3.8995   -4.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7931    2.0201   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8309    1.3100   -2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -0.5437   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.5790   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    1.0959    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    2.1255    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    2.6625    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    2.1660   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    0.2979    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    2.8143   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.2485   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    2.0076   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    1.6376    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    3.0171    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    2.9141    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    3.3306    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.4305    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    1.9626    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    2.9038   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    4.0725   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    2.4631   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    1.8063   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203    1.6029   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    0.3757   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663   -0.2835   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1598   -0.3342   -5.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -2.0359   -5.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016   -1.7650   -4.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104   -3.1488   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5357   -1.3043   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227   -3.6526   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -3.9274   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.9787    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -2.2141    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.1534    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -0.7267    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    2.4658    4.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    1.5856    6.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    0.4088    6.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    3.2166    6.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101    0.7183    4.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    2.0393    2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7766    0.4389    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.7594    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -0.8723    3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -1.0391    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    0.5308    3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.9317    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -0.9691    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -2.0790    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -0.6424    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -2.0685   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -0.7451   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   -2.2159   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -2.3144    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.7783   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -0.1491   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.9800   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -2.2437    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -0.8902    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762   -2.8928   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -1.5241   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 28 59  1  0
 59 60  1  1
 59 61  1  0
 59 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  6
 65 67  1  0
 67 68  1  1
 68 69  1  0
 70 69  1  1
 70 71  1  0
 70 72  1  0
 72  5  1  0
 17 10  1  0
 70 19  1  0
 67 20  1  0
 71 67  1  0
 65 23  1  0
 62 24  1  0
 48 30  1  0
 57 50  1  0
 46 37  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  3 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  5 80  1  6
  6 81  1  0
  6 82  1  0
  8 83  1  0
  8 84  1  0
  8 85  1  0
 10 86  1  6
 12 87  1  0
 12 88  1  0
 13 89  1  1
 14 90  1  0
 15 91  1  6
 16 92  1  0
 17 93  1  1
 18 94  1  0
 19 95  1  6
 20 96  1  6
 21 97  1  0
 21 98  1  0
 22 99  1  0
 22100  1  0
 23101  1  1
 25102  1  0
 25103  1  0
 25104  1  0
 26105  1  0
 26106  1  0
 27107  1  0
 27108  1  0
 28109  1  1
 30110  1  1
 32111  1  0
 32112  1  0
 33113  1  6
 34114  1  0
 35115  1  1
 37116  1  6
 39117  1  6
 40118  1  0
 40119  1  0
 41120  1  0
 42121  1  6
 43122  1  0
 44123  1  1
 45124  1  0
 46125  1  1
 47126  1  0
 48127  1  1
 50128  1  6
 52129  1  1
 53130  1  0
 53131  1  0
 54132  1  0
 55133  1  1
 56134  1  0
 57135  1  6
 58136  1  0
 60137  1  0
 60138  1  0
 60139  1  0
 61140  1  0
 61141  1  0
 61142  1  0
 62143  1  1
 63144  1  0
 63145  1  0
 64146  1  0
 64147  1  0
 66148  1  0
 66149  1  0
 66150  1  0
 68151  1  0
 68152  1  0
 71153  1  0
 71154  1  0
M  END


  Mrv1652304282218202D          

 72 81  0  0  1  0            999 V2000
    5.7026    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5171    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    2.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3828    1.4873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8846    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    1.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0631    2.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3794    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9061    1.2827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    1.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8835    2.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3274    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2578    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3684   -0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0306    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3668   -1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5833   -1.1064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0322   -1.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    3.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369    1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    1.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1567    1.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -0.1561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5241   -0.2632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0224    0.3917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2043    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3186   -1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -1.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0204   -1.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0857   -0.6693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4588   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -3.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7095   -1.6801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5276   -1.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293   -2.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7130   -2.9898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8950   -3.0969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3933   -2.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5752   -2.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5787   -3.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8473   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3491   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -0.8110    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 11 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 27 30  1  6  0  0  0
 26 31  1  6  0  0  0
 21 32  1  6  0  0  0
 19 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
  8 39  1  1  0  0  0
  5 40  1  1  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 43  1  1  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 51 50  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  1  0  0  0
 54 57  1  6  0  0  0
 53 58  1  1  0  0  0
 58 59  1  0  0  0  0
 48 60  1  6  0  0  0
 61 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 66 67  1  1  0  0  0
 65 68  1  6  0  0  0
 64 69  1  1  0  0  0
 63 70  1  6  0  0  0
 70 71  1  0  0  0  0
 47 72  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0070925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C[C@H]1C[C@](C)(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]33CO[C@@]2(C3)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,72-42-36(60)32(56)25(54)18-63-42)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,71-23)65-21-50)68-45-40(70-43-37(61)34(58)28(17-53)67-43)39(26(55)19-64-45)69-44-38(62)35(59)33(57)27(16-52)66-44/h14,23-45,52-62H,8-13,15-21H2,1-7H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1

> <INCHI_KEY>
JEVGMGGDVRCRKY-XYVIQIDBSA-N

> <FORMULA>
C51H82O21

> <MOLECULAR_WEIGHT>
1031.196

> <EXACT_MASS>
1030.53485966

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
110.01763066973254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15R,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.270979856333335

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212755394954847

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767120234552376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5337459496942296

> <JCHEM_POLAR_SURFACE_AREA>
314.83

> <JCHEM_REFRACTIVITY>
246.5771000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15R,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <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      10.645   1.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.235   3.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.299   4.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.772   4.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.181   2.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.118   1.554   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.654   2.576   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.718   3.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.308   5.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.835   5.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.029   3.903   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.558   2.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.476   1.058   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.019   1.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.028   2.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.649   4.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.478   4.877   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.152   4.464   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.904   3.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.481   1.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.001   1.432   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.688  -0.076   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.775  -0.558   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.924   0.468   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.386  -0.014   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.700  -1.522   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.551  -2.547   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.089  -2.065   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.060  -3.091   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.865  -4.055   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.163  -2.004   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.092   0.345   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.400   3.693   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.835   5.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.773   6.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.332   5.533   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.668   5.905   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.253   5.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.902   5.105   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.591   1.354   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.152   5.932   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.488   5.377   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.762   3.376   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.699   2.153   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.226   2.353   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.162   1.131   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.572  -0.291   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.045  -0.491   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.108   0.731   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.581   0.531   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.991  -0.891   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.795  -2.205   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.794  -3.375   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.371  -2.785   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.493  -1.249   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.323  -0.248   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.058  -3.588   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.152  -4.873   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.034  -5.932   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.455  -1.914   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      14.391  -3.136   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.918  -2.936   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.855  -4.159   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.264  -5.581   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.737  -5.781   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.801  -4.558   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.274  -4.758   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.147  -7.203   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      17.201  -6.804   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      18.382  -3.959   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      19.318  -5.181   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      16.509  -1.514   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   43                                                  
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   40                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   39                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   38                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   21                                                  
CONECT   16   15   17   18   37                                             
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15   22   32                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   26                                                            
CONECT   32   21                                                            
CONECT   33   19   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   16   38                                                       
CONECT   38   37   11                                                       
CONECT   39    8                                                            
CONECT   40    5                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    2   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   72                                                  
CONECT   48   47   49   60                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   51   56                                                  
CONECT   56   55                                                            
CONECT   57   54                                                            
CONECT   58   53   59                                                       
CONECT   59   58                                                            
CONECT   60   48   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   68                                                  
CONECT   66   65   61   67                                                  
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   64                                                            
CONECT   70   63   71                                                       
CONECT   71   70                                                            
CONECT   72   47                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₂O₂₁

Average Mass

1031.1960 Da

Monoisotopic Mass

1030.53486 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=C[C@H]1C[C@](C)(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]33CO[C@@]2(C3)O1

InChI Identifier

InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,72-42-36(60)32(56)25(54)18-63-42)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,71-23)65-21-50)68-45-40(70-43-37(61)34(58)28(17-53)67-43)39(26(55)19-64-45)69-44-38(62)35(59)33(57)27(16-52)66-44/h14,23-45,52-62H,8-13,15-21H2,1-7H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1

InChI Key

JEVGMGGDVRCRKY-XYVIQIDBSA-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
Bacopa monnieri	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Naphthopyran
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Ketal
Pyran
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.33	ALOGPS
logP	-0.27	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	314.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	246.58 m³·mol⁻¹	ChemAxon
Polarizability	110.02 Å³	ChemAxon
Number of Rings	10	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

154496231

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bacopasaponin E (NP0070925)

MOL for NP0070925 (Bacopasaponin E)

3D MOL for NP0070925 (Bacopasaponin E)

3D SDF for NP0070925 (Bacopasaponin E)

3D-SDF for NP0070925 (Bacopasaponin E)

PDB for NP0070925 (Bacopasaponin E)

3D PDB for NP0070925 (Bacopasaponin E)

SMILES for NP0070925 (Bacopasaponin E)

INCHI for NP0070925 (Bacopasaponin E)

Structure for NP0070925 (Bacopasaponin E)

3D Structure for NP0070925 (Bacopasaponin E)