NP-MRD: Showing NP-Card for thaixylomolin B (NP0042487)

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Record Information

Version

2.0

Created at

2021-06-21 00:08:16 UTC

Updated at

2021-06-30 00:17:35 UTC

NP-MRD ID

NP0042487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thaixylomolin B

Provided By

JEOL Database JEOL Logo

Description

Methyl 2-[(1S,2R,3R,5R,6S,7R,14R,15R,20S)-6-(acetyloxy)-14-(furan-3-yl)-3,7-dihydroxy-2,5,10,15-tetramethyl-12-oxo-13-oxa-9-azahexacyclo[9.6.2.1²,⁵.0³,⁷.0⁸,¹⁸.0¹⁵,¹⁹]Icosa-8,10,18-trien-20-yl]acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. thaixylomolin B is found in Xylocarpus moluccensis. thaixylomolin B was first documented in 2013 (Li, J., et al.). Based on a literature review very few articles have been published on methyl 2-[(1S,2R,3R,5R,6S,7R,14R,15R,20S)-6-(acetyloxy)-14-(furan-3-yl)-3,7-dihydroxy-2,5,10,15-tetramethyl-12-oxo-13-oxa-9-azahexacyclo[9.6.2.1²,⁵.0³,⁷.0⁸,¹⁸.0¹⁵,¹⁹]Icosa-8,10,18-trien-20-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102083D          

 76 82  0  0  0  0            999 V2000
    5.7279    0.5826    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.4232    1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.2345    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    0.7065    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.3432    1.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5474   -1.6706    0.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0692   -2.6055   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5399   -2.4995   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -4.0044   -0.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1768   -3.5997   -0.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6369   -4.6825    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -3.0323   -1.6852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5750   -4.1488   -2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -2.0311   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.8838   -2.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9884   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -0.9345   -4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752   -0.1867   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -0.3202   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.2876   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.6095    0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9614   -0.3938    1.7448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6850    0.8643    1.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9936    0.6027    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0574   -0.0643    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    1.9354   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8637    3.0045    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248    3.2216    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    4.3194    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    4.8044    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    4.0168    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312    1.6763   -0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.7498   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    0.6761   -2.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -2.4576    0.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4647   -3.0615    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.4467   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1209   -1.0759   -2.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.8708   -3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.5981   -4.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -1.7440   -4.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.3300    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    1.5609    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.6060    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -2.2385    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.9751    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.7200   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -2.7618   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -3.1876   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.4899   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -4.7822   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -4.3552    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -5.1672   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -3.7449   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.5594   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -1.3153   -4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    0.0864   -4.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.2760    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.6922    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.1118    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.4235    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.4998    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.0617    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.1898    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.5278    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    2.3603   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    2.6473    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    4.8567    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    4.2968    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.6949    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -3.6803    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -2.2877    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.0741   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    1.0355   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.7542   -5.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    1.0799   -3.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 27 31  2  0  0  0  0
 26 32  1  0  0  0  0
 14 20  2  0  0  0  0
 35  6  1  0  0  0  0
 21 20  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
 20 19  1  0  0  0  0
 26 66  1  6  0  0  0
 35 10  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  2  0  0  0  0
 24 23  1  0  0  0  0
 10 12  1  0  0  0  0
 35 36  1  1  0  0  0
  5  3  1  0  0  0  0
 23 22  1  0  0  0  0
  3  2  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 24 19  1  0  0  0  0
  3  4  2  0  0  0  0
 21 58  1  1  0  0  0
 12 13  1  6  0  0  0
  5  6  1  0  0  0  0
 10 11  1  1  0  0  0
 35 21  1  0  0  0  0
 12 37  1  0  0  0  0
 24 26  1  0  0  0  0
  6  7  1  0  0  0  0
 14 12  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  6  0  0  0
 19 18  2  0  0  0  0
 38 39  1  0  0  0  0
 24 25  1  1  0  0  0
 39 40  1  0  0  0  0
 18 33  1  0  0  0  0
 39 41  2  0  0  0  0
 33 34  2  0  0  0  0
  6 47  1  6  0  0  0
 33 32  1  0  0  0  0
 16 17  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 31 69  1  0  0  0  0
 29 68  1  0  0  0  0
 28 67  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 13 54  1  0  0  0  0
 11 53  1  0  0  0  0
 37 73  1  6  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
M  END

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
    5.7279    0.5826    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.4232    1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.2345    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    0.7065    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.3432    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -1.6706    0.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0692   -2.6055   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5399   -2.4995   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -4.0044   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -3.5997   -0.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6369   -4.6825    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -3.0323   -1.6852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5750   -4.1488   -2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -2.0311   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.8838   -2.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9884   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -0.9345   -4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752   -0.1867   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -0.3202   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.2876   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.6095    0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9614   -0.3938    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    0.8643    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.6027    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0574   -0.0643    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    1.9354   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8637    3.0045    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248    3.2216    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    4.3194    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    4.8044    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    4.0168    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312    1.6763   -0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.7498   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    0.6761   -2.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -2.4576    0.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4647   -3.0615    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.4467   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1209   -1.0759   -2.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.8708   -3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.5981   -4.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -1.7440   -4.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.3300    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    1.5609    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.6060    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -2.2385    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.9751    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.7200   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -2.7618   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -3.1876   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.4899   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -4.7822   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -4.3552    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -5.1672   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -3.7449   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.5594   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -1.3153   -4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    0.0864   -4.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.2760    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.6922    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.1118    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.4235    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.4998    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.0617    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.1898    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.5278    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    2.3603   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    2.6473    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    4.8567    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    4.2968    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.6949    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -3.6803    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -2.2877    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.0741   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    1.0355   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.7542   -5.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    1.0799   -3.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 31  2  0
 26 32  1  0
 14 20  2  0
 35  6  1  0
 21 20  1  0
 31 30  1  0
 30 29  1  0
 29 28  2  0
 28 27  1  0
 20 19  1  0
 26 66  1  6
 35 10  1  0
 18 16  1  0
 16 15  2  0
 24 23  1  0
 10 12  1  0
 35 36  1  1
  5  3  1  0
 23 22  1  0
  3  2  1  0
 22 21  1  0
  2  1  1  0
 24 19  1  0
  3  4  2  0
 21 58  1  1
 12 13  1  6
  5  6  1  0
 10 11  1  1
 35 21  1  0
 12 37  1  0
 24 26  1  0
  6  7  1  0
 14 12  1  0
 10  9  1  0
  9  7  1  0
  7 37  1  0
 37 38  1  0
 14 15  1  0
  7  8  1  6
 19 18  2  0
 38 39  1  0
 24 25  1  1
 39 40  1  0
 18 33  1  0
 39 41  2  0
 33 34  2  0
  6 47  1  6
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 16 17  1  0
  5 45  1  0
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 23 61  1  0
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 22 59  1  0
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 36 70  1  0
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 25 63  1  0
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 31 69  1  0
 29 68  1  0
 28 67  1  0
  1 42  1  0
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 13 54  1  0
 11 53  1  0
 37 73  1  6
  9 51  1  0
  9 52  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
M  END


  Mrv1652306212102083D          

 76 82  0  0  0  0            999 V2000
    5.7279    0.5826    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.4232    1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.2345    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    0.7065    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.3432    1.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5474   -1.6706    0.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0692   -2.6055   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5399   -2.4995   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -4.0044   -0.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1768   -3.5997   -0.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6369   -4.6825    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -3.0323   -1.6852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5750   -4.1488   -2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -2.0311   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.8838   -2.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9884   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -0.9345   -4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752   -0.1867   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -0.3202   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.2876   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.6095    0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9614   -0.3938    1.7448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6850    0.8643    1.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9936    0.6027    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0574   -0.0643    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    1.9354   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8637    3.0045    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248    3.2216    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    4.3194    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    4.8044    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    4.0168    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312    1.6763   -0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.7498   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    0.6761   -2.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -2.4576    0.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4647   -3.0615    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.4467   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1209   -1.0759   -2.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.8708   -3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.5981   -4.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -1.7440   -4.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.3300    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    1.5609    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.6060    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -2.2385    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.9751    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.7200   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -2.7618   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -3.1876   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.4899   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -4.7822   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -4.3552    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -5.1672   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -3.7449   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.5594   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -1.3153   -4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    0.0864   -4.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.2760    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.6922    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.1118    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.4235    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.4998    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.0617    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.1898    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.5278    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    2.3603   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    2.6473    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    4.8567    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    4.2968    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.6949    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -3.6803    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -2.2877    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.0741   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    1.0355   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.7542   -5.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    1.0799   -3.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 27 31  2  0  0  0  0
 26 32  1  0  0  0  0
 14 20  2  0  0  0  0
 35  6  1  0  0  0  0
 21 20  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
 20 19  1  0  0  0  0
 26 66  1  6  0  0  0
 35 10  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  2  0  0  0  0
 24 23  1  0  0  0  0
 10 12  1  0  0  0  0
 35 36  1  1  0  0  0
  5  3  1  0  0  0  0
 23 22  1  0  0  0  0
  3  2  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 24 19  1  0  0  0  0
  3  4  2  0  0  0  0
 21 58  1  1  0  0  0
 12 13  1  6  0  0  0
  5  6  1  0  0  0  0
 10 11  1  1  0  0  0
 35 21  1  0  0  0  0
 12 37  1  0  0  0  0
 24 26  1  0  0  0  0
  6  7  1  0  0  0  0
 14 12  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  6  0  0  0
 19 18  2  0  0  0  0
 38 39  1  0  0  0  0
 24 25  1  1  0  0  0
 39 40  1  0  0  0  0
 18 33  1  0  0  0  0
 39 41  2  0  0  0  0
 33 34  2  0  0  0  0
  6 47  1  6  0  0  0
 33 32  1  0  0  0  0
 16 17  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 31 69  1  0  0  0  0
 29 68  1  0  0  0  0
 28 67  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 13 54  1  0  0  0  0
 11 53  1  0  0  0  0
 37 73  1  6  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C3=C4C5=C(C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])[C@]14O[H])[C@]2([H])OC(=O)C([H])([H])[H])C(=N3)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H35NO9/c1-14-20-22-21-17(7-9-27(22,3)24(41-25(20)35)16-8-10-39-12-16)29(5)18(11-19(34)38-6)28(4)13-30(29,36)31(37,23(21)32-14)26(28)40-15(2)33/h8,10,12,17-18,24,26,36-37H,7,9,11,13H2,1-6H3/t17-,18-,24-,26-,27+,28+,29+,30+,31+/m0/s1

> <INCHI_KEY>
DHWPAAMDHDOJKY-ULSOXVLJSA-N

> <FORMULA>
C31H35NO9

> <MOLECULAR_WEIGHT>
565.619

> <EXACT_MASS>
565.231181711

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.28472846534317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2R,3R,5R,6S,7R,14R,15R,20S)-6-(acetyloxy)-14-(furan-3-yl)-3,7-dihydroxy-2,5,10,15-tetramethyl-12-oxo-13-oxa-9-azahexacyclo[9.6.2.1^{2,5}.0^{3,7}.0^{8,18}.0^{15,19}]icosa-8(18),9,11(19)-trien-20-yl]acetate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
1.9524696633333323

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.771559036656456

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.444542042812902

> <JCHEM_PKA_STRONGEST_BASIC>
3.7167520778317855

> <JCHEM_POLAR_SURFACE_AREA>
145.39

> <JCHEM_REFRACTIVITY>
141.5815

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,2R,3R,5R,6S,7R,14R,15R,20S)-6-(acetyloxy)-14-(furan-3-yl)-3,7-dihydroxy-2,5,10,15-tetramethyl-12-oxo-13-oxa-9-azahexacyclo[9.6.2.1^{2,5}.0^{3,7}.0^{8,18}.0^{15,19}]icosa-8(18),9,11(19)-trien-20-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
    5.7279    0.5826    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.4232    1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.2345    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    0.7065    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.3432    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -1.6706    0.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0692   -2.6055   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5399   -2.4995   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -4.0044   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -3.5997   -0.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6369   -4.6825    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -3.0323   -1.6852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5750   -4.1488   -2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -2.0311   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.8838   -2.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9884   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -0.9345   -4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752   -0.1867   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -0.3202   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.2876   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.6095    0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9614   -0.3938    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    0.8643    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.6027    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0574   -0.0643    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    1.9354   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8637    3.0045    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248    3.2216    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    4.3194    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    4.8044    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    4.0168    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4647   -3.0615    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.4467   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1209   -1.0759   -2.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.8708   -3.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.5981   -4.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -1.7440   -4.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.3300    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    1.5609    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.6060    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -2.2385    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.9751    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -0.7200   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -2.7618   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -3.1876   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.4899   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -4.7822   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -4.3552    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -5.1672   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -3.7449   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.5594   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -1.3153   -4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    0.0864   -4.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.2760    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.6922    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.1118    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.4235    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.4998    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.0617    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.1898    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.5278    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    2.3603   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    2.6473    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    4.8567    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    4.2968    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.6949    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -3.6803    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -2.2877    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.0741   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    1.0355   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.7542   -5.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    1.0799   -3.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
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 21 20  1  0
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 10  9  1  0
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 37 38  1  0
 14 15  1  0
  7  8  1  6
 19 18  2  0
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  1 42  1  0
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  1 44  1  0
 13 54  1  0
 11 53  1  0
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 40 74  1  0
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 17 55  1  0
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 17 57  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       5.728   0.583   1.092  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.773  -0.423   1.434  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.546  -0.235   0.877  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.232   0.707   0.161  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.608  -1.343   1.307  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.547  -1.671   0.236  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.069  -2.606  -0.932  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.540  -2.499  -1.305  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.643  -4.004  -0.480  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.177  -3.600  -0.284  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.637  -4.683   0.116  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.204  -3.032  -1.685  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.575  -4.149  -2.524  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.331  -2.031  -1.679  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.983  -1.884  -2.865  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.000  -0.988  -2.961  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.658  -0.935  -4.309  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.375  -0.187  -1.883  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -0.320  -0.673  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.648  -1.288  -0.552  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.041  -1.609   0.796  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.961  -0.394   1.745  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.685   0.864   1.272  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.994   0.603   0.496  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.057  -0.064   1.390  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.500   1.935  -0.133  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.864   3.005   0.860  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.125   3.222   1.491  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.975   4.319   2.304  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.712   4.804   2.213  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.049   4.017   1.330  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.631   1.676  -0.988  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.529   0.750  -1.971  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.372   0.676  -2.853  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.278  -2.458   0.772  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.465  -3.062   2.193  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.155  -2.447  -2.183  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.121  -1.076  -2.598  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.848  -0.871  -3.917  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.751   0.598  -4.192  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.706  -1.744  -4.760  0.00  0.00           O+0
HETATM   42  H   UNK     0       6.675   0.330   1.577  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.401   1.561   1.458  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.889   0.606   0.010  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.186  -2.239   1.560  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.144  -0.975   2.227  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.214  -0.720  -0.197  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.194  -2.762  -0.468  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.786  -3.188  -2.122  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.792  -1.490  -1.644  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.772  -4.782  -1.242  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.144  -4.355   0.426  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.849  -5.167  -0.710  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.127  -3.745  -3.230  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.115  -1.559  -5.027  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.682  -1.315  -4.253  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.654   0.086  -4.703  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.799  -2.276   1.238  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.373  -0.692   2.719  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.076  -0.112   1.950  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.989   1.424   0.630  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.868   1.500   2.147  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.752  -1.062   1.723  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.011  -0.190   0.865  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.248   0.528   2.292  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.719   2.360  -0.783  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.032   2.647   1.359  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.637   4.857   2.968  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.021   4.297   1.145  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.387  -3.695   2.466  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.362  -3.680   2.277  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.535  -2.288   2.963  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.563  -3.074  -2.989  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.047   1.036  -3.586  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.511   0.754  -5.247  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.707   1.080  -3.975  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   45   46                                             
CONECT    6   35    5    7   47                                             
CONECT    7    6    9   37    8                                             
CONECT    8    7   48   49   50                                             
CONECT    9   10    7   51   52                                             
CONECT   10   35   12   11    9                                             
CONECT   11   10   53                                                       
CONECT   12   10   13   37   14                                             
CONECT   13   12   54                                                       
CONECT   14   20   12   15                                                  
CONECT   15   16   14                                                       
CONECT   16   18   15   17                                                  
CONECT   17   16   55   56   57                                             
CONECT   18   16   19   33                                                  
CONECT   19   20   24   18                                                  
CONECT   20   14   21   19                                                  
CONECT   21   20   22   58   35                                             
CONECT   22   23   21   59   60                                             
CONECT   23   24   22   61   62                                             
CONECT   24   23   19   26   25                                             
CONECT   25   24   63   64   65                                             
CONECT   26   27   32   66   24                                             
CONECT   27   26   31   28                                                  
CONECT   28   29   27   67                                                  
CONECT   29   30   28   68                                                  
CONECT   30   31   29                                                       
CONECT   31   27   30   69                                                  
CONECT   32   26   33                                                       
CONECT   33   18   34   32                                                  
CONECT   34   33                                                            
CONECT   35    6   10   36   21                                             
CONECT   36   35   70   71   72                                             
CONECT   37   12    7   38   73                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   74   75   76                                             
CONECT   41   39                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
    5.7279    0.5826    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.4232    1.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.2345    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    0.7065    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.3432    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -1.6706    0.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0692   -2.6055   -0.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5399   -2.4995   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -4.0044   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -3.5997   -0.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6369   -4.6825    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -3.0323   -1.6852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5750   -4.1488   -2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -2.0311   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.8838   -2.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9884   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -0.9345   -4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752   -0.1867   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -0.3202   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.2876   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.6095    0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9614   -0.3938    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    0.8643    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.6027    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0574   -0.0643    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    1.9354   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8637    3.0045    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248    3.2216    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    4.3194    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    4.8044    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4647   -3.0615    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.4467   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7508    0.5981   -4.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8889    0.6060    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -2.2385    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.9751    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1942   -2.7618   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -3.1876   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.4899   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -4.7822   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -4.3552    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -5.1672   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -3.7449   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7994   -2.2760    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.6922    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.1118    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    1.4235    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.4998    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.0617    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106   -0.1898    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.5278    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    2.3603   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    2.6473    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    4.8567    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    4.2968    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.6949    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -3.6803    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -2.2877    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.0741   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    1.0355   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.7542   -5.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    1.0799   -3.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
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 17 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1S,2R,3R,5R,6S,7R,14R,15R,20S)-6-(acetyloxy)-14-(furan-3-yl)-3,7-dihydroxy-2,5,10,15-tetramethyl-12-oxo-13-oxa-9-azahexacyclo[9.6.2.1,.0,.0,.0,]icosa-8,10,18-trien-20-yl]acetic acid	Generator

Chemical Formula

C₃₁H₃₅NO₉

Average Mass

565.6190 Da

Monoisotopic Mass

565.23118 Da

IUPAC Name

methyl 2-[(1S,2R,3R,5R,6S,7R,14R,15R,20S)-6-(acetyloxy)-14-(furan-3-yl)-3,7-dihydroxy-2,5,10,15-tetramethyl-12-oxo-13-oxa-9-azahexacyclo[9.6.2.1^{2,5}.0^{3,7}.0^{8,18}.0^{15,19}]icosa-8(18),9,11(19)-trien-20-yl]acetate

Traditional Name

methyl [(1S,2R,3R,5R,6S,7R,14R,15R,20S)-6-(acetyloxy)-14-(furan-3-yl)-3,7-dihydroxy-2,5,10,15-tetramethyl-12-oxo-13-oxa-9-azahexacyclo[9.6.2.1^{2,5}.0^{3,7}.0^{8,18}.0^{15,19}]icosa-8(18),9,11(19)-trien-20-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C3=C4C5=C(C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])[C@]14O[H])[C@]2([H])OC(=O)C([H])([H])[H])C(=N3)C([H])([H])[H]

InChI Identifier

InChI=1S/C31H35NO9/c1-14-20-22-21-17(7-9-27(22,3)24(41-25(20)35)16-8-10-39-12-16)29(5)18(11-19(34)38-6)28(4)13-30(29,36)31(37,23(21)32-14)26(28)40-15(2)33/h8,10,12,17-18,24,26,36-37H,7,9,11,13H2,1-6H3/t17-,18-,24-,26-,27+,28+,29+,30+,31+/m0/s1

InChI Key

DHWPAAMDHDOJKY-ULSOXVLJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Xylocarpus moluccensis	JEOL database	Li, J., et al, Org. Lett. 15, 3682 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Pyranoquinoline
Naphthopyran
Quinoline
Aromatic monoterpenoid
Pyranopyridine
Norbornane monoterpenoid
Naphthalene
Monoterpenoid
Tricarboxylic acid or derivatives
Pyridine carboxylic acid
Methylpyridine
Pyridine
Pyran
Cyclic alcohol
Methyl ester
Furan
Heteroaromatic compound
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	1.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	3.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.39 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.58 m³·mol⁻¹	ChemAxon
Polarizability	58.28 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71747317

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, J., et al. (2013). Li, J., et al, Org. Lett. 15, 3682 (2013). Org. Lett..

Showing NP-Card for thaixylomolin B (NP0042487)

MOL for NP0042487 (thaixylomolin B)

3D MOL for NP0042487 (thaixylomolin B)

3D SDF for NP0042487 (thaixylomolin B)

3D-SDF for NP0042487 (thaixylomolin B)

PDB for NP0042487 (thaixylomolin B)

3D PDB for NP0042487 (thaixylomolin B)

SMILES for NP0042487 (thaixylomolin B)

INCHI for NP0042487 (thaixylomolin B)

Structure for NP0042487 (thaixylomolin B)

3D Structure for NP0042487 (thaixylomolin B)