NP-MRD: Showing NP-Card for Thalmine (NP0051029)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 22:28:46 UTC

Updated at

2022-04-27 22:28:46 UTC

NP-MRD ID

NP0051029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thalmine

Description

Thalmine is found in Ocotea puberula, Thalictrum buschianum, Thalictrum minus L., Thalictrum sp., Thalictrum spp. and Thalictrum triternatum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200282D          

 45 51  0  0  1  0            999 V2000
    3.8419    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    0.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -0.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8123   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267   -3.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053   -3.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -3.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -4.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -5.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -3.8358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7724   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -2.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -3.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 10  9  1  1  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
  2 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  6  0  0  0
 41 42  1  0  0  0  0
  9 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
    5.3935    3.6012   -2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    3.0713   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.2144   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    1.9262   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.0932    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.5451    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.8574    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    1.6920   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    2.1765   -1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    2.3802   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.3975   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    1.5444   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    2.6992   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    3.6885   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    3.5104   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    2.8223   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    2.1969    0.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8960    0.7212    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    0.1182   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111   -1.1995   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823   -1.8207   -1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1585   -1.1586   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -1.8406   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.2138   -0.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.2588    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.0528    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.9833    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    1.9245    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    2.8949    1.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    3.9622    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -2.2553    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -2.3610    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -1.8812    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -2.0762    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -2.7404    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -3.2322   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -3.0179   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -3.5367   -1.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -4.1958   -2.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -2.9932   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -2.5878    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -2.5393    2.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -3.8018    2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.6661    2.2547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5291   -0.2673    2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    4.1938   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    4.3706   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    2.8599   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    2.3199   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    0.8499    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    0.4340    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    0.4017   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    0.6020   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    4.7212   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    4.4434   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    3.8175   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    2.2463   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    2.4295    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.6902   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9050   -1.9469   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883   -0.5300   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4953   -0.6006   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -3.8362   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    1.6108    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.5254    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    1.3264    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.4305    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844    4.4678    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    4.7442    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    3.5308    3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.3528    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -3.7511   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -4.5420   -3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -5.1138   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -3.5985   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.6139   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -4.1229   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -3.3682    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -1.6845    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -4.5655    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -4.1499    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -3.7834    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -1.8731    3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.3150    3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.3268    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 17  1  0
 17 16  1  0
 16 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 45  1  0
 45 44  1  0
 44 42  1  0
 42 43  1  0
 42 41  1  0
 41 40  1  0
 40 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 32  2  0
 32 31  1  0
 31 25  1  0
 25 23  2  0
 23 24  1  0
 32 33  1  0
 33 34  2  0
  6  7  1  0
 10 15  1  0
 15 14  2  0
 23 20  1  0
 17 18  1  0
 14 13  1  0
 25 26  1  0
  7  8  2  0
 34 44  1  0
 34 35  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 19 59  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 17 58  1  1
 16 56  1  0
 16 57  1  0
 12 53  1  0
 11 52  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
 45 84  1  0
 45 85  1  0
 44 83  1  1
 43 80  1  0
 43 81  1  0
 43 82  1  0
 41 78  1  0
 41 79  1  0
 40 76  1  0
 40 77  1  0
 36 72  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 24 63  1  0
 33 71  1  0
  7 51  1  0
 15 55  1  0
 14 54  1  0
M  END


  Mrv1652304282200282D          

 45 51  0  0  1  0            999 V2000
    3.8419    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    0.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -0.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8123   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324   -2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267   -3.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053   -3.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -3.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -4.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -5.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -3.8358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7724   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -2.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -3.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 10  9  1  1  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
  2 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  6  0  0  0
 41 42  1  0  0  0  0
  9 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3CCN(C)[C@H]2CC2=CC=C(OC4=C(OC)C=CC(C[C@@H]5N(C)CCC6=CC(OC)=C(OC3=C1O)C=C56)=C4)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30?/m0/s1

> <INCHI_KEY>
CASHVZNATRNXDE-UFXYQILXSA-N

> <FORMULA>
C37H40N2O6

> <MOLECULAR_WEIGHT>
608.735

> <EXACT_MASS>
608.288637016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.3276228348234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^{14,17}.1^{19,23}.0^{3,8}.0^{7,12}.0^{29,33}]hexatriaconta-1(31),3,5,7,14,16,19,21,23(34),29,32,35-dodecaen-4-ol

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.97234101349404

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.572468430483963

> <JCHEM_PKA_STRONGEST_BASIC>
9.172542068553064

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
175.63229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^{14,17}.1^{19,23}.0^{3,8}.0^{7,12}.0^{29,33}]hexatriaconta-1(31),3,5,7,14,16,19,21,23(34),29,32,35-dodecaen-4-ol

> <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       7.172   1.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.379  -0.497   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.872  -0.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.144  -0.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.841   1.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.365   2.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.028   2.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.503   2.070   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.815   0.557   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.683  -0.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.716  -1.779   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.800  -2.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.170  -4.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.987  -5.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.554  -5.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.248  -4.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.371  -2.904   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.436  -6.838   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.970  -6.705   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.263  -7.196   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.066  -8.282   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.077  -7.097   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.558  -7.347   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.819  -8.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.852  -9.912   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.414  -9.715   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.182  -8.462   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.122  -7.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.175  -5.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.945  -4.408   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.318  -2.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.757  -2.887   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.875  -4.166   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.582  -5.567   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.339  -4.061   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.480  -5.339   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.064  -1.511   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.192  -1.584   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.475  -4.260   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.342  -5.515   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       7.639  -6.878   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.558  -8.114   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.285   0.099   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.736   1.605   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.502   3.127   0.000  0.00  0.00           C+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   31    2                                                       
CONECT   39   30   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   28   42                                                  
CONECT   42   41                                                            
CONECT   43    9                                                            
CONECT   44    1   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀N₂O₆

Average Mass

608.7350 Da

Monoisotopic Mass

608.28864 Da

IUPAC Name

(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^{14,17}.1^{19,23}.0^{3,8}.0^{7,12}.0^{29,33}]hexatriaconta-1(31),3,5,7,14,16,19,21,23(34),29,32,35-dodecaen-4-ol

Traditional Name

(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^{14,17}.1^{19,23}.0^{3,8}.0^{7,12}.0^{29,33}]hexatriaconta-1(31),3,5,7,14,16,19,21,23(34),29,32,35-dodecaen-4-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3CCN(C)[C@H]2CC2=CC=C(OC4=C(OC)C=CC(C[C@@H]5N(C)CCC6=CC(OC)=C(OC3=C1O)C=C56)=C4)C=C2

InChI Identifier

InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30?/m0/s1

InChI Key

CASHVZNATRNXDE-UFXYQILXSA-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
Ocotea puberula	Plant	KNApSAcK
Thalictrum buschianum	Plant	KNApSAcK
Thalictrum minus	Plant	KNApSAcK
Thalictrum sp.	Plant	KNApSAcK
Thalictrum spp.	Plant	KNApSAcK
Thalictrum triternatum	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	5.55	ALOGPS
logP	5.97	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	175.63 m³·mol⁻¹	ChemAxon
Polarizability	66.33 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Thalmine (NP0051029)

MOL for NP0051029 (Thalmine)

3D MOL for NP0051029 (Thalmine)

3D SDF for NP0051029 (Thalmine)

3D-SDF for NP0051029 (Thalmine)

PDB for NP0051029 (Thalmine)

3D PDB for NP0051029 (Thalmine)

SMILES for NP0051029 (Thalmine)

INCHI for NP0051029 (Thalmine)

Structure for NP0051029 (Thalmine)

3D Structure for NP0051029 (Thalmine)