NP-MRD: Showing NP-Card for Tribol (NP0044576)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-02-24 21:07:24 UTC

Updated at

2026-02-05 04:01:47 UTC

NP-MRD ID

NP0044576

Natural Product DOI

https://doi.org/10.57994/5365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tribol

Description

Tribol was first documented in 2004 (PMID: 15030914).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222072D          

 66 73  0  0  1  0            999 V2000
    1.2472   -5.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -4.6657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9870   -3.9101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8070   -3.8193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2957   -4.4840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9644   -5.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -4.3931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7844   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -4.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5756   -4.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -4.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8843   -4.6944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2156   -3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356   -3.8479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3669   -3.0924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8782   -2.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -3.0015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5181   -2.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6755   -3.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4955   -3.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442   -4.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8329   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242   -4.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729   -5.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1929   -5.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416   -6.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5303   -6.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990   -7.5349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6877   -8.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5077   -8.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -8.9551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8451   -9.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364   -9.0460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2051   -9.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -8.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2277   -8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -7.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217   -6.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8903   -6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -7.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -5.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -5.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -3.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -3.7781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4826   -2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -4.5841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1226   -5.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0410   -5.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -4.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2996   -4.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -4.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2165   -3.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -3.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -3.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -4.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -4.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 16 46  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 48  1  0  0  0  0
  5 49  1  6  0  0  0
  4 50  1  1  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  1  0  0  0
 57 64  1  0  0  0  0
 52 64  1  0  0  0  0
 54 65  1  6  0  0  0
  3 66  1  6  0  0  0
M  END

     RDKit          3D

136143  0  0  0  0  0  0  0  0999 V2000
   -9.5956   -2.2286    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4024   -3.6887    1.6624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0600   -3.8688    1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -3.5302    0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4225   -3.1781   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -1.8104   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5763   -1.1819    0.6966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4522   -0.8369    1.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -0.0708    0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0632    0.6629    1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    1.9964    1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2411    2.7743    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    3.9644    0.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6047    3.8873   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985    4.4482    0.5963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9293    5.8616    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    3.9901    1.9308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8709    3.8157    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    2.6196    2.3299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8524    1.8743    3.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -0.7482   -0.7218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6523    0.0850   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.3636   -0.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6097   -0.5664   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.8035   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.2715   -0.8168 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2959    1.6341   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.2704    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    0.1259    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -0.0509    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    0.5698    0.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9327    0.1618    0.6022 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7571    0.6599    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.2035    1.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1574   -1.1892    1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670    0.8209    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056    1.7917    0.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1524    1.4872    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3807    0.1268    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8738   -0.0964    0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5949   -0.0490    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834   -1.4451   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5723   -2.4768    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754    1.8982   -0.2261 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5993    2.0355   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    0.6209   -0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6321    0.7910   -0.6089 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1966    2.2045   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -0.0542   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -0.0229   -1.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -0.1269   -0.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7148    0.4441    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -1.3179   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -1.6386   -1.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4243   -0.7962   -2.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7562   -1.1212   -2.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173   -4.6239   -0.8436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2734   -4.2311   -2.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6095   -5.0118   -0.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4221   -5.2139   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2374   -3.9222    0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5100   -4.3171    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3466   -1.5641    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9742   -2.0359    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6900   -2.1159    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7512   -4.2707    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3452   -2.6242   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3228   -1.3571   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -1.9558    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393   -0.8324    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    0.6337   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993    2.2283    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    4.7338    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    3.5485   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    3.1365   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    4.8985   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    4.2360   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    6.2837    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059    4.7341    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    3.0797    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    2.8679    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309    1.4427    3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.6157   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -1.3811   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.4171   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.3243   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.6361   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -1.7860   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    2.0056   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    1.6680   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    2.3819   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    0.1324    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.4923    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -1.1076    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.6383    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -0.9422    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    0.2174    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    1.7678    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807   -1.3753    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    2.7418    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6618    1.4019    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479    2.2556    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8978   -0.0261   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397   -0.6933    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2332    0.6678   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1575   -0.7754    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6450   -0.3925    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6561    0.9821    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6586   -1.4674   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1988   -1.6022   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2014   -3.1789   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    2.7933   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513    2.2664   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    2.9293   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    1.1892   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068   -0.1673   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    2.6468   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    2.1979   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    2.8011    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    0.3759   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699   -1.0892   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.9277   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.8274   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.2312   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.5283    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    0.1724    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -2.6777   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -0.9754   -3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079    0.2902   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2258   -0.4740   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5645   -5.5221   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4883   -4.5798   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5772   -5.9343    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1094   -5.9537   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3481   -2.9765   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1105   -4.3728    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 37 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  2  0
 28 52  1  0
 52 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 23 22  1  0
 22 21  1  0
 21 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 54  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 61  1  0
 61 62  1  0
 61 59  1  0
 59 60  1  0
 59 57  1  0
 57 58  1  0
  6  7  1  0
  7  8  1  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
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 47 32  1  0
 26 51  1  0
  9 21  1  0
 19 11  1  0
 31 32  1  0
 26 28  1  0
 57  4  1  0
 46 34  1  0
 32 96  1  6
 33 97  1  0
 33 98  1  0
 35 99  1  0
 37100  1  1
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  6
 41106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 44112  1  1
 45113  1  0
 45114  1  0
 45115  1  0
 46116  1  6
 48117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 51124  1  1
 31 95  1  6
 30 93  1  0
 30 94  1  0
 29 92  1  0
 52125  1  0
 52126  1  0
 23 84  1  1
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 27 89  1  0
 27 90  1  0
 27 91  1  0
 21 83  1  1
 54127  1  6
 55128  1  0
 55129  1  0
 56130  1  0
  6 68  1  6
  4 67  1  6
  2 66  1  1
  1 63  1  0
  1 64  1  0
  1 65  1  0
 61135  1  6
 62136  1  0
 59133  1  1
 60134  1  0
 57131  1  6
 58132  1  0
  7 69  1  1
  8 70  1  0
  9 71  1  6
 11 72  1  6
 13 73  1  1
 14 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  6
 16 78  1  0
 17 79  1  1
 18 80  1  0
 19 81  1  1
 20 82  1  0
M  END


  Mrv1652302242222072D          

 66 73  0  0  1  0            999 V2000
    1.2472   -5.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -4.6657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9870   -3.9101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8070   -3.8193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2957   -4.4840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9644   -5.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -4.3931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7844   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -4.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5756   -4.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -4.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8843   -4.6944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2156   -3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356   -3.8479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3669   -3.0924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8782   -2.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -3.0015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5181   -2.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6755   -3.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4955   -3.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442   -4.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8329   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242   -4.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729   -5.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1929   -5.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416   -6.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5303   -6.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990   -7.5349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6877   -8.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5077   -8.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -8.9551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8451   -9.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364   -9.0460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2051   -9.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477   -8.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2277   -8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -7.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217   -6.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8903   -6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -7.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -5.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -5.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -3.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -3.7781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4826   -2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -4.5841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1226   -5.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0410   -5.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -4.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2996   -4.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -4.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2165   -3.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -3.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -3.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -4.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -4.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 16 46  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 48  1  0  0  0  0
  5 49  1  6  0  0  0
  4 50  1  1  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  1  0  0  0
 57 64  1  0  0  0  0
 52 64  1  0  0  0  0
 54 65  1  6  0  0  0
  3 66  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0044576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3(O)O[C@@H](CC[C@@H](C)CO)[C@@H](C)[C@]3([H])[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O17/c1-19(17-46)7-10-28-20(2)39-44(6)14-12-26-25(27(44)16-45(39,55)62-28)9-8-23-15-24(11-13-43(23,26)5)58-42-38(61-41-35(53)33(51)31(49)22(4)57-41)36(54)37(29(18-47)59-42)60-40-34(52)32(50)30(48)21(3)56-40/h8,19-22,24-42,46-55H,7,9-18H2,1-6H3/t19-,20-,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+/m1/s1

> <INCHI_KEY>
JTCWXISSLCZBQV-UHFKVXLXSA-N

> <FORMULA>
C45H74O17

> <MOLECULAR_WEIGHT>
887.07

> <EXACT_MASS>
886.492600923

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.75121789276298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-4-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.5469148780000012

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.044469487629346

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.543386174589324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009614

> <JCHEM_POLAR_SURFACE_AREA>
266.90999999999997

> <JCHEM_REFRACTIVITY>
217.9285000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-4-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  C   UNK     0       2.328 -10.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.091  -8.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.709  -7.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.240  -7.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.152  -8.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.533  -9.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.003  -9.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.683  -8.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.064  -9.611   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.301  -6.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.389  -5.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.858  -5.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.832  -6.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.744  -7.861   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.274  -7.692   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.187  -8.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.717  -8.763   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.336  -7.352   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.866  -7.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.485  -5.772   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.573  -4.532   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.015  -5.603   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.634  -4.192   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.928  -6.844   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.458  -6.674   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.309  -8.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.221  -9.495   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.779  -8.424   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.629 -10.004   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.160  -9.834   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.011 -11.414   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.923 -12.655   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.305 -14.065   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.217 -15.306   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.748 -15.136   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.599 -16.716   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.511 -17.957   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.068 -16.886   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.450 -18.296   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.156 -15.645   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.625 -15.815   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.774 -14.235   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.480 -11.584   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.862 -12.994   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.331 -13.164   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.568 -10.343   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.125  -9.272   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.595  -9.441   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       6.322  -9.901   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.770  -6.960   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       2.559  -6.275   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.230  -7.052   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.901  -5.548   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.558  -8.557   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.229  -9.334   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.077 -10.867   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.921  -8.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.426  -8.639   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.463  -7.500   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.967  -7.829   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.004  -6.691   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.509  -7.019   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.435  -9.296   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.303  -6.900   0.000  0.00  0.00           O+0
HETATM   65  H   UNK     0       0.148  -7.938   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.621  -8.540   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    7   54                                             
CONECT    3    2    4   51   66                                             
CONECT    4    3    5   12   50                                             
CONECT    5    4    6    8   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   48                                             
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    4                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   46                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19                                                       
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33                                                       
CONECT   43   31   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   16                                                       
CONECT   47   14   48                                                       
CONECT   48   47    8                                                       
CONECT   49    5                                                            
CONECT   50    4                                                            
CONECT   51    3   52                                                       
CONECT   52   51   53   54   64                                             
CONECT   53   52                                                            
CONECT   54   52    2   55   65                                             
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   64                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   57   52                                                       
CONECT   65   54                                                            
CONECT   66    3                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₄O₁₇

Average Mass

887.0700 Da

Monoisotopic Mass

886.49260 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-4-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3(O)O[C@@H](CC[C@@H](C)CO)[C@@H](C)[C@]3([H])[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C45H74O17/c1-19(17-46)7-10-28-20(2)39-44(6)14-12-26-25(27(44)16-45(39,55)62-28)9-8-23-15-24(11-13-43(23,26)5)58-42-38(61-41-35(53)33(51)31(49)22(4)57-41)36(54)37(29(18-47)59-42)60-40-34(52)32(50)30(48)21(3)56-40/h8,19-22,24-42,46-55H,7,9-18H2,1-6H3/t19-,20-,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+/m1/s1

InChI Key

JTCWXISSLCZBQV-UHFKVXLXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75.42, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-05	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Tribulus terrestris		Not Available
Tribulus terrestris	Linington's dataset npmrd_submissions_20220207	15030914

Chemical Taxonomy

Classification

Not classified

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	0.79	ALOGPS
logP	0.55	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	266.91 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	217.93 m³·mol⁻¹	ChemAxon
Polarizability	96.75 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Conrad J, Dinchev D, Klaiber I, Mika S, Kostova I, Kraus W: A novel furostanol saponin from Tribulus terrestris of Bulgarian origin. Fitoterapia. 2004 Mar;75(2):117-22. doi: 10.1016/j.fitote.2003.09.001. [PubMed:15030914 ]
DOI: 10.1016/j.fitote.2003.09.001
PMID: 15030914

Showing NP-Card for Tribol (NP0044576)

MOL for NP0044576 (Tribol)

3D MOL for NP0044576 (Tribol)

3D SDF for NP0044576 (Tribol)

3D-SDF for NP0044576 (Tribol)

PDB for NP0044576 (Tribol)

3D PDB for NP0044576 (Tribol)

SMILES for NP0044576 (Tribol)

INCHI for NP0044576 (Tribol)

Structure for NP0044576 (Tribol)

3D Structure for NP0044576 (Tribol)