NP-MRD: Showing NP-Card for tenuifolin K (NP0043247)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:42:38 UTC

Updated at

2021-06-30 00:18:49 UTC

NP-MRD ID

NP0043247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tenuifolin K

Provided By

JEOL Database JEOL Logo

Description

tenuifolin K is found in Isodon tenuifolius. It was first documented in 2013 (Yang, J. -H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102423D          

 66 70  0  0  0  0            999 V2000
   -0.7092    0.9657   -6.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1790   -5.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -0.4288   -5.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.2379   -4.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.4443   -3.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8097    0.4240   -2.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1064    0.6338   -3.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0120    1.4175   -2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    1.7283   -2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.5429   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5200    0.9002   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9661   -0.2195   -1.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -1.3204   -1.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8132   -0.7515   -2.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2542   -1.7723   -2.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3245   -1.8205   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.8608   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4894   -1.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4678   -0.5722   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5956   -1.2472    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -1.3923   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.8743   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2181    1.4013   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8188    0.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6979    1.9006   -0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8821    2.7713    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    4.1118    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    4.8693    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    4.6301   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    0.4983   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5345    0.0206    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.6211   -1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1553    0.9162   -7.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.5415   -6.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.0121   -6.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -1.3811   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    1.1851   -4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.3178   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    2.2297   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    2.5279   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.6030   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.5522    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.6101   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -1.5370   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -2.2558   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.5152   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -2.7735   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -0.0997   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.3793    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.6638    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -2.2413    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4526   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -1.3296   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0330   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.8649    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.2754   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    2.8223    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    1.5446    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    2.3381   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.6327    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    5.9427    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.6189    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.0881    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    0.6471    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.0156    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    1.1123   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 48  1  6  0  0  0
 18 16  1  0  0  0  0
 10  9  1  0  0  0  0
 16 15  1  0  0  0  0
 12  6  1  0  0  0  0
 14 15  1  6  0  0  0
 14  5  1  0  0  0  0
  6  5  1  0  0  0  0
 32 14  1  0  0  0  0
 30 31  1  1  0  0  0
 19 18  1  0  0  0  0
 25 26  1  0  0  0  0
 30 25  1  0  0  0  0
 16 17  2  0  0  0  0
 30 18  1  0  0  0  0
  5  4  1  0  0  0  0
 32 66  1  6  0  0  0
 24 22  1  0  0  0  0
 19 20  1  1  0  0  0
 24 25  1  0  0  0  0
 19 21  1  0  0  0  0
 32 10  1  0  0  0  0
  6  7  1  6  0  0  0
 14 13  1  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
 26 27  1  0  0  0  0
 12 11  1  0  0  0  0
 27 29  2  0  0  0  0
 11 10  1  0  0  0  0
 27 28  1  0  0  0  0
 22 19  1  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 30 32  1  0  0  0  0
  2  3  2  0  0  0  0
  6  9  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 22 55  1  1  0  0  0
 25 59  1  6  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 12 43  1  1  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 40  1  1  0  0  0
 23 56  1  0  0  0  0
  5 36  1  6  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   -0.7092    0.9657   -6.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1790   -5.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -0.4288   -5.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.2379   -4.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.4443   -3.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8097    0.4240   -2.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1064    0.6338   -3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.4175   -2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    1.7283   -2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.5429   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5200    0.9002   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.2195   -1.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -1.3204   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.7515   -2.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2542   -1.7723   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.8205   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.8608   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4894   -1.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4678   -0.5722   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5956   -1.2472    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -1.3923   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.8743   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2181    1.4013   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8188    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    1.9006   -0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8821    2.7713    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    4.1118    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    4.8693    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    4.6301   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    0.4983   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5345    0.0206    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.6211   -1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1553    0.9162   -7.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.5415   -6.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.0121   -6.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -1.3811   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    1.1851   -4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.3178   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    2.2297   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    2.5279   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.6030   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.5522    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.6101   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -1.5370   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -2.2558   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.5152   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -2.7735   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -0.0997   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.3793    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.6638    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -2.2413    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4526   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -1.3296   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0330   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.8649    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.2754   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    2.8223    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    1.5446    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    2.3381   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.6327    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    5.9427    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.6189    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.0881    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    0.6471    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.0156    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    1.1123   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 48  1  6
 18 16  1  0
 10  9  1  0
 16 15  1  0
 12  6  1  0
 14 15  1  6
 14  5  1  0
  6  5  1  0
 32 14  1  0
 30 31  1  1
 19 18  1  0
 25 26  1  0
 30 25  1  0
 16 17  2  0
 30 18  1  0
  5  4  1  0
 32 66  1  6
 24 22  1  0
 19 20  1  1
 24 25  1  0
 19 21  1  0
 32 10  1  0
  6  7  1  6
 14 13  1  0
  7  8  1  0
 13 12  1  0
 26 27  1  0
 12 11  1  0
 27 29  2  0
 11 10  1  0
 27 28  1  0
 22 19  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 30 32  1  0
  2  3  2  0
  6  9  1  0
 24 57  1  0
 24 58  1  0
 22 55  1  1
 25 59  1  6
 15 46  1  0
 15 47  1  0
 13 44  1  0
 13 45  1  0
 12 43  1  1
 11 41  1  0
 11 42  1  0
 10 40  1  1
 23 56  1  0
  5 36  1  6
 31 63  1  0
 31 64  1  0
 31 65  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652306212102423D          

 66 70  0  0  0  0            999 V2000
   -0.7092    0.9657   -6.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1790   -5.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -0.4288   -5.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.2379   -4.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.4443   -3.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8097    0.4240   -2.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1064    0.6338   -3.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0120    1.4175   -2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    1.7283   -2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.5429   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5200    0.9002   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9661   -0.2195   -1.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -1.3204   -1.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8132   -0.7515   -2.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2542   -1.7723   -2.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3245   -1.8205   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.8608   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4894   -1.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4678   -0.5722   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5956   -1.2472    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -1.3923   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.8743   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2181    1.4013   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8188    0.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6979    1.9006   -0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8821    2.7713    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    4.1118    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    4.8693    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    4.6301   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    0.4983   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5345    0.0206    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.6211   -1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1553    0.9162   -7.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.5415   -6.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.0121   -6.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -1.3811   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    1.1851   -4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.3178   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    2.2297   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    2.5279   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.6030   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.5522    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.6101   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -1.5370   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -2.2558   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.5152   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -2.7735   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -0.0997   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.3793    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.6638    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -2.2413    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4526   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -1.3296   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0330   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.8649    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.2754   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    2.8223    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    1.5446    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    2.3381   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.6327    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    5.9427    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.6189    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.0881    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    0.6471    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.0156    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    1.1123   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 48  1  6  0  0  0
 18 16  1  0  0  0  0
 10  9  1  0  0  0  0
 16 15  1  0  0  0  0
 12  6  1  0  0  0  0
 14 15  1  6  0  0  0
 14  5  1  0  0  0  0
  6  5  1  0  0  0  0
 32 14  1  0  0  0  0
 30 31  1  1  0  0  0
 19 18  1  0  0  0  0
 25 26  1  0  0  0  0
 30 25  1  0  0  0  0
 16 17  2  0  0  0  0
 30 18  1  0  0  0  0
  5  4  1  0  0  0  0
 32 66  1  6  0  0  0
 24 22  1  0  0  0  0
 19 20  1  1  0  0  0
 24 25  1  0  0  0  0
 19 21  1  0  0  0  0
 32 10  1  0  0  0  0
  6  7  1  6  0  0  0
 14 13  1  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
 26 27  1  0  0  0  0
 12 11  1  0  0  0  0
 27 29  2  0  0  0  0
 11 10  1  0  0  0  0
 27 28  1  0  0  0  0
 22 19  1  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 30 32  1  0  0  0  0
  2  3  2  0  0  0  0
  6  9  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 22 55  1  1  0  0  0
 25 59  1  6  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 12 43  1  1  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 40  1  1  0  0  0
 23 56  1  0  0  0  0
  5 36  1  6  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12O[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]1(C([H])([H])C(=O)[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(C([H])([H])[H])[C@]31[H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O8/c1-11(26)30-17-7-16(29)21(3,4)18-14(28)9-23-8-13-6-15(19(23)22(17,18)5)32-24(13,10-25)20(23)31-12(2)27/h13,15-20,25,29H,6-10H2,1-5H3/t13-,15+,16+,17+,18-,19+,20+,22-,23+,24-/m1/s1

> <INCHI_KEY>
AFJPVFBOSJDQSM-PPNWPFFRSA-N

> <FORMULA>
C24H34O8

> <MOLECULAR_WEIGHT>
450.528

> <EXACT_MASS>
450.225368055

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54203894595821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,6S,8S,9S,10R,11S,13S,14S,16S)-8-(acetyloxy)-6-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-3-oxo-12-oxapentacyclo[11.2.1.1^{11,14}.0^{1,10}.0^{4,9}]heptadecan-16-yl acetate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.039806449666668776

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.772346258508687

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.108715324845345

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9700447265606753

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
110.34230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,6S,8S,9S,10R,11S,13S,14S,16S)-8-(acetyloxy)-6-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-3-oxo-12-oxapentacyclo[11.2.1.1^{11,14}.0^{1,10}.0^{4,9}]heptadecan-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
   -0.7092    0.9657   -6.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1790   -5.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -0.4288   -5.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.2379   -4.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.4443   -3.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8097    0.4240   -2.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1064    0.6338   -3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.4175   -2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    1.7283   -2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.5429   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5200    0.9002   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.2195   -1.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -1.3204   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.7515   -2.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2542   -1.7723   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.8205   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.8608   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4894   -1.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4678   -0.5722   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5956   -1.2472    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -1.3923   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.8743   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2181    1.4013   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8188    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    1.9006   -0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8821    2.7713    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    4.1118    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    4.8693    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    4.6301   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    0.4983   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5345    0.0206    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.6211   -1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1553    0.9162   -7.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.5415   -6.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.0121   -6.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -1.3811   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    1.1851   -4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.3178   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    2.2297   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    2.5279   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.6030   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.5522    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.6101   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -1.5370   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -2.2558   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.5152   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -2.7735   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -0.0997   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.3793    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.6638    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -2.2413    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4526   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -1.3296   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0330   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.8649    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.2754   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    2.8223    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    1.5446    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    2.3381   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.6327    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    5.9427    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.6189    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.0881    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    0.6471    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.0156    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    1.1123   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 48  1  6
 18 16  1  0
 10  9  1  0
 16 15  1  0
 12  6  1  0
 14 15  1  6
 14  5  1  0
  6  5  1  0
 32 14  1  0
 30 31  1  1
 19 18  1  0
 25 26  1  0
 30 25  1  0
 16 17  2  0
 30 18  1  0
  5  4  1  0
 32 66  1  6
 24 22  1  0
 19 20  1  1
 24 25  1  0
 19 21  1  0
 32 10  1  0
  6  7  1  6
 14 13  1  0
  7  8  1  0
 13 12  1  0
 26 27  1  0
 12 11  1  0
 27 29  2  0
 11 10  1  0
 27 28  1  0
 22 19  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 30 32  1  0
  2  3  2  0
  6  9  1  0
 24 57  1  0
 24 58  1  0
 22 55  1  1
 25 59  1  6
 15 46  1  0
 15 47  1  0
 13 44  1  0
 13 45  1  0
 12 43  1  1
 11 41  1  0
 11 42  1  0
 10 40  1  1
 23 56  1  0
  5 36  1  6
 31 63  1  0
 31 64  1  0
 31 65  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.709   0.966  -6.480  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.548   0.179  -5.522  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.565  -0.429  -5.824  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.013   0.238  -4.274  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.741  -0.444  -3.246  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.810   0.424  -2.551  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.106   0.634  -3.321  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.012   1.418  -2.538  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.201   1.728  -2.289  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.438   1.543  -1.067  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.520   0.900  -0.216  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.966  -0.220  -1.140  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.896  -1.320  -1.093  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.813  -0.752  -2.029  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.254  -1.772  -2.405  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.325  -1.821  -1.347  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.575  -2.861  -0.747  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.024  -0.489  -1.093  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.468  -0.572  -0.496  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.596  -1.247   0.886  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.363  -1.392  -1.466  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.029   0.874  -0.403  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.218   1.401  -1.719  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.095   1.819   0.349  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.698   1.901  -0.293  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.882   2.771   0.523  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.056   4.112   0.345  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.136   4.869   1.253  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.842   4.630  -0.433  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.995   0.498  -0.436  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.535   0.021   0.955  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.232   0.621  -1.458  0.00  0.00           C+0
HETATM   33  H   UNK     0      -1.155   0.916  -7.477  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.297   0.542  -6.526  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.672   2.012  -6.167  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.167  -1.381  -3.632  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.937   1.185  -4.250  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.593  -0.318  -3.553  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.519   2.230  -2.313  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.142   2.528  -0.712  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.350   1.603  -0.069  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.206   0.552   0.767  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.960  -0.610  -0.907  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.552  -1.537  -0.081  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.310  -2.256  -1.492  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.744  -1.515  -3.352  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.174  -2.773  -2.530  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.189  -0.100  -2.112  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.654  -1.379   1.146  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.168  -0.664   1.699  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.144  -2.241   0.914  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.089  -2.453  -1.467  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.418  -1.330  -1.173  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.287  -1.033  -2.498  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.012   0.865   0.083  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.641   2.275  -1.631  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.539   2.822   0.353  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.017   1.545   1.407  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.793   2.338  -1.296  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.366   4.633   2.295  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.278   5.943   1.099  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.903   4.619   1.021  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.324   0.088   1.702  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.264   0.647   1.355  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.194  -1.016   0.955  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.216   1.112  -2.337  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   14    6    4   36                                             
CONECT    6   12    5    7    9                                             
CONECT    7    6    8   37   38                                             
CONECT    8    7   39                                                       
CONECT    9   10    6                                                       
CONECT   10    9   32   11   40                                             
CONECT   11   12   10   41   42                                             
CONECT   12    6   13   11   43                                             
CONECT   13   14   12   44   45                                             
CONECT   14   15    5   32   13                                             
CONECT   15   16   14   46   47                                             
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   48   16   19   30                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   49   50   51                                             
CONECT   21   19   52   53   54                                             
CONECT   22   24   19   23   55                                             
CONECT   23   22   56                                                       
CONECT   24   22   25   57   58                                             
CONECT   25   26   30   24   59                                             
CONECT   26   25   27                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27   60   61   62                                             
CONECT   29   27                                                            
CONECT   30   31   25   18   32                                             
CONECT   31   30   63   64   65                                             
CONECT   32   14   66   10   30                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   31                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
   -0.7092    0.9657   -6.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1790   -5.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -0.4288   -5.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    0.2379   -4.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.4443   -3.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8097    0.4240   -2.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1064    0.6338   -3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.4175   -2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    1.7283   -2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.5429   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5200    0.9002   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.2195   -1.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -1.3204   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.7515   -2.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2542   -1.7723   -2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.8205   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.8608   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4894   -1.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4678   -0.5722   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5956   -1.2472    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -1.3923   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.8743   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2181    1.4013   -1.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8188    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    1.9006   -0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8821    2.7713    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    4.1118    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    4.8693    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    4.6301   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    0.4983   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5345    0.0206    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.6211   -1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1553    0.9162   -7.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.5415   -6.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.0121   -6.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -1.3811   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    1.1851   -4.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.3178   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    2.2297   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    2.5279   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    1.6030   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.5522    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.6101   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -1.5370   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -2.2558   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.5152   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -2.7735   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -0.0997   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.3793    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.6638    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -2.2413    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4526   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -1.3296   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0330   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.8649    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.2754   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    2.8223    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    1.5446    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    2.3381   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.6327    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    5.9427    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.6189    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.0881    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    0.6471    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.0156    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    1.1123   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 48  1  6
 18 16  1  0
 10  9  1  0
 16 15  1  0
 12  6  1  0
 14 15  1  6
 14  5  1  0
  6  5  1  0
 32 14  1  0
 30 31  1  1
 19 18  1  0
 25 26  1  0
 30 25  1  0
 16 17  2  0
 30 18  1  0
  5  4  1  0
 32 66  1  6
 24 22  1  0
 19 20  1  1
 24 25  1  0
 19 21  1  0
 32 10  1  0
  6  7  1  6
 14 13  1  0
  7  8  1  0
 13 12  1  0
 26 27  1  0
 12 11  1  0
 27 29  2  0
 11 10  1  0
 27 28  1  0
 22 19  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 30 32  1  0
  2  3  2  0
  6  9  1  0
 24 57  1  0
 24 58  1  0
 22 55  1  1
 25 59  1  6
 15 46  1  0
 15 47  1  0
 13 44  1  0
 13 45  1  0
 12 43  1  1
 11 41  1  0
 11 42  1  0
 10 40  1  1
 23 56  1  0
  5 36  1  6
 31 63  1  0
 31 64  1  0
 31 65  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₈

Average Mass

450.5280 Da

Monoisotopic Mass

450.22537 Da

IUPAC Name

(1S,4R,6S,8S,9S,10R,11S,13S,14S,16S)-8-(acetyloxy)-6-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-3-oxo-12-oxapentacyclo[11.2.1.1^{11,14}.0^{1,10}.0^{4,9}]heptadecan-16-yl acetate

Traditional Name

(1S,4R,6S,8S,9S,10R,11S,13S,14S,16S)-8-(acetyloxy)-6-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-3-oxo-12-oxapentacyclo[11.2.1.1^{11,14}.0^{1,10}.0^{4,9}]heptadecan-16-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]12O[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]1(C([H])([H])C(=O)[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(C([H])([H])[H])[C@]31[H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C24H34O8/c1-11(26)30-17-7-16(29)21(3,4)18-14(28)9-23-8-13-6-15(19(23)22(17,18)5)32-24(13,10-25)20(23)31-12(2)27/h13,15-20,25,29H,6-10H2,1-5H3/t13-,15+,16+,17+,18-,19+,20+,22-,23+,24-/m1/s1

InChI Key

AFJPVFBOSJDQSM-PPNWPFFRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon tenuifolius	JEOL database	Yang, J. -H., et al, J. Nat. Prod. 76, 256 (2013)

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	0.91	ALOGPS
logP	-0.04	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.34 m³·mol⁻¹	ChemAxon
Polarizability	46.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Yang, J. -H., et al. (2013). Yang, J. -H., et al, J. Nat. Prod. 76, 256 (2013). J. Nat. Prod..

Showing NP-Card for tenuifolin K (NP0043247)

MOL for NP0043247 (tenuifolin K)

3D MOL for NP0043247 (tenuifolin K)

3D SDF for NP0043247 (tenuifolin K)

3D-SDF for NP0043247 (tenuifolin K)

PDB for NP0043247 (tenuifolin K)

3D PDB for NP0043247 (tenuifolin K)

SMILES for NP0043247 (tenuifolin K)

INCHI for NP0043247 (tenuifolin K)

Structure for NP0043247 (tenuifolin K)

3D Structure for NP0043247 (tenuifolin K)