NP-MRD: Showing NP-Card for Rediocide A (NP0071705)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 17:03:14 UTC

Updated at

2022-04-28 17:03:14 UTC

NP-MRD ID

NP0071705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rediocide A

Description

Rediocide A is found in Trigonostemon reidioides (KURZ).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219032D          

 57 65  0  0  1  0            999 V2000
    4.0661    0.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5723    1.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    0.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5930   -0.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4925    0.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1520   -0.7167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4521   -1.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1694   -2.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3781   -2.5275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6818   -2.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5979   -1.2547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -0.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5274    0.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -0.1808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1418    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -1.8352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9226   -2.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0817   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -4.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316   -3.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -3.2584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6463   -2.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8561   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1054   -1.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9300   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    0.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8556    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -3.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229   -4.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441   -4.8846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5516   -4.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577   -5.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789   -6.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -1.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -3.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -3.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    1.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 26 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 44  1  6  0  0  0
 10 45  1  1  0  0  0
  9 46  1  1  0  0  0
  8 47  1  0  0  0  0
  7 47  1  1  0  0  0
  8 48  1  6  0  0  0
 48 49  1  0  0  0  0
  5 50  1  6  0  0  0
  1 50  1  0  0  0  0
  4 51  1  6  0  0  0
  1 52  1  1  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
M  END

     RDKit          3D

115123  0  0  0  0  0  0  0  0999 V2000
    6.5402    3.5184   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    2.1806   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    1.4329   -0.1801 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1186    2.2582    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    1.1457    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    1.6167    1.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.3585   -0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    0.0996    0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8340    0.5938   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    1.8898   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    2.9475   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.9465    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    2.3396    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.7607    2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.4269    0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    3.1585    0.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876    3.4170    1.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1681    4.0005    2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    2.0371    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    1.1871    0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7108    2.2203   -0.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8439    2.9959   -0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.8449   -1.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7140    3.0603   -2.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.2470   -2.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1491    1.6220   -4.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    0.6544   -4.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    1.2615   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    0.0853   -2.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1470   -0.6078   -1.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5471   -2.0723   -1.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9417   -2.0412   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.5461    0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7548   -1.6241    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -2.0923   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316   -2.1677   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5380   -1.7600    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655   -1.2888    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -1.2232    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -2.4680    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -2.4721    1.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0542   -1.0555    1.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8094   -0.7500    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.0813    0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9160   -0.2282    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -2.9931   -0.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6444   -4.2074   -0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -3.2667   -0.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3664   -4.6698   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -2.4485   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -3.2072    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -2.0461    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8776   -1.8012    2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.5822    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -1.3328    0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6711   -2.1999   -0.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1517   -3.6492    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    4.3635   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    3.6620   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    3.4839   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    1.6202   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    2.4368   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949    0.5008   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544    1.6967    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022    2.4946    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6259    3.2199    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    0.6592    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.1423   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1707   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    3.8213   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    3.4049    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    4.0870   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    4.1327    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    4.8775    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    4.4000    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    3.2229    3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.7370    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    2.2041    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    0.9412    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    2.7240   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    1.2806   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    3.3443   -2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    1.4406   -4.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    2.6429   -4.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    0.9005   -4.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -0.5396   -3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -0.4413   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -2.3504   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -2.4137   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372   -2.5403   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6217   -1.8200    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2400   -0.9732    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -0.8378    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -3.0775    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.7996    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -0.5001    3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -1.6701    3.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -0.0194    2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -4.0138   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -4.7297   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -5.4322   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -4.7411   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -2.7259   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -4.1322    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -3.2034    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -1.0888    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.9810    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -2.7222    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -2.5065    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.6916    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -1.8274    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -2.1207   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -4.2849   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -3.9496    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -3.6184   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  6
 41 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 48 50  1  6
 48 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 33 34  1  6
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 55  8  1  0
 39 34  1  0
 21 16  1  0
 29 25  1  0
 44 30  1  0
 56 52  1  0
 44 20  1  0
 46 31  1  0
 45 33  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  6
  4 64  1  0
  4 65  1  0
  4 66  1  0
  8 67  1  1
  9 68  1  0
 10 69  1  0
 11 70  1  0
 12 71  1  0
 16 72  1  6
 17 73  1  6
 18 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  1
 22 80  1  0
 23 81  1  1
 24 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 29 86  1  6
 30 87  1  6
 31 88  1  6
 41 94  1  1
 42 95  1  1
 43 96  1  0
 43 97  1  0
 43 98  1  0
 47 99  1  0
 49100  1  0
 49101  1  0
 49102  1  0
 50103  1  0
 51104  1  0
 51105  1  0
 52106  1  6
 53107  1  0
 53108  1  0
 54109  1  0
 54110  1  0
 55111  1  1
 56112  1  6
 57113  1  0
 57114  1  0
 57115  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
M  END


  Mrv1652304282219032D          

 57 65  0  0  1  0            999 V2000
    4.0661    0.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5723    1.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    0.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5930   -0.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4925    0.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1520   -0.7167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4521   -1.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1694   -2.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3781   -2.5275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6818   -2.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5979   -1.2547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -0.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5274    0.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -0.1808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1418    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -1.8352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9226   -2.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0817   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -4.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -4.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316   -3.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -3.2584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6463   -2.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8561   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1054   -1.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9300   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    0.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8556    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -3.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229   -4.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441   -4.8846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5516   -4.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577   -5.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789   -6.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -1.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -3.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -3.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    1.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 26 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 44  1  6  0  0  0
 10 45  1  1  0  0  0
  9 46  1  1  0  0  0
  8 47  1  0  0  0  0
  7 47  1  1  0  0  0
  8 48  1  6  0  0  0
 48 49  1  0  0  0  0
  5 50  1  6  0  0  0
  1 50  1  0  0  0  0
  4 51  1  6  0  0  0
  1 52  1  1  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1\C=C/C=C\C(=O)O[C@@H]2[C@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@]2(CO)O[C@@H]2[C@@H]2[C@@H]4O[C@]5(O[C@H]([C@H](C)[C@@]32O5)[C@]4(O)[C@@](C)(O)C[C@H]2CC[C@H]1[C@H]2C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H58O13/c1-7-22(2)37(47)52-29-15-11-12-16-31(46)53-33-23(3)19-30-41(33,50)38(48)40(21-45)35(54-40)32-36-43(51,39(6,49)20-26-17-18-28(29)24(26)4)34-25(5)42(30,32)57-44(55-34,56-36)27-13-9-8-10-14-27/h8-16,22-26,28-30,32-36,38,45,48-51H,7,17-21H2,1-6H3/b15-11-,16-12-/t22-,23-,24+,25+,26-,28+,29+,30-,32-,33-,34-,35-,36+,38-,39+,40-,41-,42-,43-,44-/m1/s1

> <INCHI_KEY>
WWWZHEWNMIUJLD-NXANGCLTSA-N

> <FORMULA>
C44H58O13

> <MOLECULAR_WEIGHT>
794.935

> <EXACT_MASS>
794.387741928

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
83.31810044995538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5S,6S,7S,8R,10R,11R,14E,16Z,18S,19S,22R,24S,25R,26S,28R,30R,31S,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.408800574999999

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427922051306453

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746558040462043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149410770404497

> <JCHEM_POLAR_SURFACE_AREA>
193.97

> <JCHEM_REFRACTIVITY>
203.51980000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5S,6S,7S,8R,10R,11R,14E,16Z,18S,19S,22R,24S,25R,26S,28R,30R,31S,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl (2R)-2-methylbutanoate

> <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       7.590   1.803   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.535   2.268   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.847   0.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.440  -0.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.253   0.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.617  -1.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.177  -2.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.650  -4.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.172  -4.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.873  -3.881   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.716  -2.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.908  -1.221   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.584   0.315   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.358  -0.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.865   0.039   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.157  -2.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.403  -3.426   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.456  -4.596   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.753  -6.183   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.826  -7.370   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.879  -8.584   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.236  -8.121   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.809  -8.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.372  -8.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.752  -7.292   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.791  -6.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.273  -4.549   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.798  -4.071   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.761  -2.531   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.197  -1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.130  -3.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.669  -3.171   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.506  -0.506   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.037   0.124   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.797   1.464   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.477   1.559   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.137  -6.830   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.163  -8.370   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.842  -9.162   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.509  -9.118   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.830  -8.326   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.534 -10.658   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.881 -11.405   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.873  -3.598   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.186  -3.076   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.964  -6.244   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.166  -3.993   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.012  -5.756   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.489  -6.191   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.551   2.369   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.276  -1.834   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.684   3.049   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.153   2.887   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.247   4.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.873   5.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.405   5.701   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.310   4.456   0.000  0.00  0.00           C+0
CONECT    1    2   13   50   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   34   51                                             
CONECT    5    4    6   50                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   46                                                  
CONECT   10    9   11   18   45                                             
CONECT   11   10   12   16                                                  
CONECT   12   11    6   13   14                                             
CONECT   13   12    1                                                       
CONECT   14   12    3   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   44                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   27   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33    4   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   17                                                            
CONECT   45   10                                                            
CONECT   46    9                                                            
CONECT   47    8    7                                                       
CONECT   48    8   49                                                       
CONECT   49   48                                                            
CONECT   50    5    1                                                       
CONECT   51    4                                                            
CONECT   52    1   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₈O₁₃

Average Mass

794.9350 Da

Monoisotopic Mass

794.38774 Da

IUPAC Name

(1S,2R,3R,5S,6S,7S,8R,10R,11R,14E,16Z,18S,19S,22R,24S,25R,26S,28R,30R,31S,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl (2R)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1\C=C/C=C\C(=O)O[C@@H]2[C@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@]2(CO)O[C@@H]2[C@@H]2[C@@H]4O[C@]5(O[C@H]([C@H](C)[C@@]32O5)[C@]4(O)[C@@](C)(O)C[C@H]2CC[C@H]1[C@H]2C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C44H58O13/c1-7-22(2)37(47)52-29-15-11-12-16-31(46)53-33-23(3)19-30-41(33,50)38(48)40(21-45)35(54-40)32-36-43(51,39(6,49)20-26-17-18-28(29)24(26)4)34-25(5)42(30,32)57-44(55-34,56-36)27-13-9-8-10-14-27/h8-16,22-26,28-30,32-36,38,45,48-51H,7,17-21H2,1-6H3/b15-11-,16-12-/t22-,23-,24+,25+,26-,28+,29+,30-,32-,33-,34-,35-,36+,38-,39+,40-,41-,42-,43-,44-/m1/s1

InChI Key

WWWZHEWNMIUJLD-NXANGCLTSA-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
Trigonostemon reidioides (KURZ)	Plant	KNApSAcK

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	3.39	ALOGPS
logP	4.41	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	203.52 m³·mol⁻¹	ChemAxon
Polarizability	83.32 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Rediocide A (NP0071705)

MOL for NP0071705 (Rediocide A)

3D MOL for NP0071705 (Rediocide A)

3D SDF for NP0071705 (Rediocide A)

3D-SDF for NP0071705 (Rediocide A)

PDB for NP0071705 (Rediocide A)

3D PDB for NP0071705 (Rediocide A)

SMILES for NP0071705 (Rediocide A)

INCHI for NP0071705 (Rediocide A)

Structure for NP0071705 (Rediocide A)

3D Structure for NP0071705 (Rediocide A)