NP-MRD: Showing NP-Card for anthriscifolcine C (NP0024856)

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Record Information

Version

2.0

Created at

2021-06-19 17:07:42 UTC

Updated at

2021-06-29 23:49:26 UTC

NP-MRD ID

NP0024856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

anthriscifolcine C

Provided By

JEOL Database JEOL Logo

Description

anthriscifolcine C is found in Delphinium anthriscifolium var. savatieri and Delphinium anthriscifolium var.savatieri. anthriscifolcine C was first documented in 2007 (Song, L., et al.). Based on a literature review very few articles have been published on (1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1²,⁵.0¹,¹³.0³,⁸.0⁸,¹².0¹⁶,²⁰]Docosan-21-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119073D          

 71 77  0  0  0  0            999 V2000
    0.3617   -3.0221   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -3.4438   -1.3745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3479   -2.5737   -0.4729 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4985   -3.2018    0.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1530   -2.2705    1.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736   -2.2440    1.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1233   -1.7543    0.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4576   -0.4352    0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6622   -0.2615   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.1369   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.2692    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5949   -0.8319    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9467   -0.9356    1.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5013    0.0507    2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.2317    4.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.8600    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -1.2198    4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.7989    0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5300   -1.6117    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -0.7825    0.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1746    0.5786    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    0.5962   -0.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2706    0.7679   -1.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3889    1.6967   -2.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2342    2.5700   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.9285   -4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    2.6195   -1.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8088    1.8775   -1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5233    1.2787    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3250    2.0378    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.6862    0.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882    3.0093   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4177    3.4769   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.1529   -0.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6715   -2.8604   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -3.8084   -3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.1093   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -4.4552   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5340   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -4.1109    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -3.5426    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.6647    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -1.5934    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -3.2451    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.6235    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -2.5239   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.3608    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    0.3364   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    1.0548   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.6576   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.2000    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -1.9029    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    0.9604    4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.6070    5.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.7994    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -1.1200    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.8516   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    1.1336   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.2101   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.1017   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.0838   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    2.6566   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.5920   -5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.5056   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    2.5804   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    1.1375   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.9393    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    1.9244    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.7939    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    3.7192   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -0.7959   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 31 22  1  0  0  0  0
 22 23  1  0  0  0  0
 29 31  1  0  0  0  0
 27 24  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  5 12  1  0  0  0  0
 32 33  1  0  0  0  0
 24 23  1  0  0  0  0
 11  8  1  0  0  0  0
  9 10  1  0  0  0  0
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  7  6  1  0  0  0  0
 13 14  1  0  0  0  0
 31 32  1  0  0  0  0
  5 42  1  1  0  0  0
 32 27  1  0  0  0  0
  5  4  1  0  0  0  0
 27 28  1  0  0  0  0
 11 34  1  0  0  0  0
 28 29  1  0  0  0  0
 34  3  1  0  0  0  0
  4  3  1  0  0  0  0
 18 34  1  0  0  0  0
 22 18  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  1  0  0  0
  2  1  1  0  0  0  0
 11 29  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  6  0  0  0
 29 30  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  8 47  1  1  0  0  0
 12 51  1  1  0  0  0
 13 52  1  1  0  0  0
 31 68  1  1  0  0  0
 32 69  1  1  0  0  0
 27 64  1  6  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  6  0  0  0
 33 70  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 34 71  1  6  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 30 67  1  0  0  0  0
M  END

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
    0.3617   -3.0221   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -3.4438   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -2.5737   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -3.2018    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -2.2705    1.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736   -2.2440    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -1.7543    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -0.4352    0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6622   -0.2615   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.1369   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.2692    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5949   -0.8319    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9467   -0.9356    1.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5013    0.0507    2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.2317    4.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.8600    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -1.2198    4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.7989    0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5300   -1.6117    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -0.7825    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    0.5786    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    0.5962   -0.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2706    0.7679   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.6967   -2.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2342    2.5700   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.9285   -4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    2.6195   -1.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8088    1.8775   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.2787    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3250    2.0378    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.6862    0.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882    3.0093   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4177    3.4769   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.1529   -0.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9345   -2.1093   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1063   -4.1109    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -3.5426    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0829   -3.2451    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.6235    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -2.5239   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0015    0.3364   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    1.0548   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4316    1.0838   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    2.6566   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.5920   -5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.5056   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1717    1.9244    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.7939    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    3.7192   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -0.7959   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
 31 22  1  0
 22 23  1  0
 29 31  1  0
 27 24  1  0
  6  5  1  0
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 32 33  1  0
 24 23  1  0
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 24 25  1  0
  7  6  1  0
 13 14  1  0
 31 32  1  0
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  5  4  1  0
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 28 29  1  0
 34  3  1  0
  4  3  1  0
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 22 18  1  0
  3  2  1  0
 11 12  1  1
  2  1  1  0
 11 29  1  0
 25 26  1  0
  7  8  1  0
 14 15  1  0
 12 13  1  0
 15 16  1  0
 13 18  1  0
 15 17  2  0
 18 19  1  6
 29 30  1  1
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 27 64  1  6
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 20 56  1  0
 20 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 33 70  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
  4 40  1  0
  4 41  1  0
 34 71  1  6
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 30 67  1  0
M  END


  Mrv1652306192119073D          

 71 77  0  0  0  0            999 V2000
    0.3617   -3.0221   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -3.4438   -1.3745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3479   -2.5737   -0.4729 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4985   -3.2018    0.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1530   -2.2705    1.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736   -2.2440    1.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1233   -1.7543    0.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4576   -0.4352    0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6622   -0.2615   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.1369   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.2692    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5949   -0.8319    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9467   -0.9356    1.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5013    0.0507    2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.2317    4.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.8600    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -1.2198    4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.7989    0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5300   -1.6117    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -0.7825    0.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1746    0.5786    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    0.5962   -0.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2706    0.7679   -1.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3889    1.6967   -2.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2342    2.5700   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.9285   -4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    2.6195   -1.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8088    1.8775   -1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5233    1.2787    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3250    2.0378    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.6862    0.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882    3.0093   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4177    3.4769   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.1529   -0.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6715   -2.8604   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -3.8084   -3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.1093   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -4.4552   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5340   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -4.1109    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -3.5426    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.6647    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -1.5934    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -3.2451    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.6235    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -2.5239   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.3608    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    0.3364   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    1.0548   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.6576   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.2000    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -1.9029    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    0.9604    4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.6070    5.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.7994    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -1.1200    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.8516   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    1.1336   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.2101   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.1017   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.0838   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    2.6566   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.5920   -5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.5056   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    2.5804   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    1.1375   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.9393    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    1.9244    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.7939    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    3.7192   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -0.7959   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 31 22  1  0  0  0  0
 22 23  1  0  0  0  0
 29 31  1  0  0  0  0
 27 24  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  5 12  1  0  0  0  0
 32 33  1  0  0  0  0
 24 23  1  0  0  0  0
 11  8  1  0  0  0  0
  9 10  1  0  0  0  0
 24 25  1  0  0  0  0
  7  6  1  0  0  0  0
 13 14  1  0  0  0  0
 31 32  1  0  0  0  0
  5 42  1  1  0  0  0
 32 27  1  0  0  0  0
  5  4  1  0  0  0  0
 27 28  1  0  0  0  0
 11 34  1  0  0  0  0
 28 29  1  0  0  0  0
 34  3  1  0  0  0  0
  4  3  1  0  0  0  0
 18 34  1  0  0  0  0
 22 18  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  1  0  0  0
  2  1  1  0  0  0  0
 11 29  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  6  0  0  0
 29 30  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  8 47  1  1  0  0  0
 12 51  1  1  0  0  0
 13 52  1  1  0  0  0
 31 68  1  1  0  0  0
 32 69  1  1  0  0  0
 27 64  1  6  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  6  0  0  0
 33 70  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 34 71  1  6  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2([H])C([H])([H])[C@]3(O[H])[C@@]1([H])[C@]1(OC([H])([H])O[C@@]11[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])[C@]5([H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]34[C@@]([H])(OC([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@]2([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO8/c1-5-26-10-13-6-7-16(31-4)24-17(13)20(34-12(2)27)25(21(24)26)23(32-11-33-25)9-15(30-3)14-8-22(24,29)19(23)18(14)28/h13-21,28-29H,5-11H2,1-4H3/t13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+/m0/s1

> <INCHI_KEY>
OTRLHYKIRJOZHW-FCFRRXDASA-N

> <FORMULA>
C25H37NO8

> <MOLECULAR_WEIGHT>
479.57

> <EXACT_MASS>
479.251917155

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.411324961533644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl acetate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-1.0507590209999975

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.626387841469793

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.740369601129256

> <JCHEM_PKA_STRONGEST_BASIC>
9.512664126581795

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
117.3015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
    0.3617   -3.0221   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -3.4438   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -2.5737   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -3.2018    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -2.2705    1.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736   -2.2440    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -1.7543    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -0.4352    0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6622   -0.2615   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.1369   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.2692    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5949   -0.8319    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9467   -0.9356    1.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5013    0.0507    2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.2317    4.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.8600    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -1.2198    4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.7989    0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5300   -1.6117    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -0.7825    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    0.5786    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    0.5962   -0.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2706    0.7679   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.6967   -2.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2342    2.5700   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.9285   -4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    2.6195   -1.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8088    1.8775   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.2787    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3250    2.0378    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.6862    0.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882    3.0093   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4177    3.4769   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.1529   -0.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6715   -2.8604   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -3.8084   -3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.1093   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -4.4552   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5340   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -4.1109    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -3.5426    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.6647    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -1.5934    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -3.2451    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.6235    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -2.5239   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.3608    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    0.3364   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    1.0548   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.6576   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.2000    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -1.9029    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    0.9604    4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.6070    5.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.7994    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -1.1200    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.8516   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    1.1336   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.2101   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.1017   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.0838   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    2.6566   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.5920   -5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.5056   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    2.5804   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    1.1375   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.9393    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    1.9244    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.7939    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    3.7192   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -0.7959   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
 31 22  1  0
 22 23  1  0
 29 31  1  0
 27 24  1  0
  6  5  1  0
  8  9  1  0
  5 12  1  0
 32 33  1  0
 24 23  1  0
 11  8  1  0
  9 10  1  0
 24 25  1  0
  7  6  1  0
 13 14  1  0
 31 32  1  0
  5 42  1  1
 32 27  1  0
  5  4  1  0
 27 28  1  0
 11 34  1  0
 28 29  1  0
 34  3  1  0
  4  3  1  0
 18 34  1  0
 22 18  1  0
  3  2  1  0
 11 12  1  1
  2  1  1  0
 11 29  1  0
 25 26  1  0
  7  8  1  0
 14 15  1  0
 12 13  1  0
 15 16  1  0
 13 18  1  0
 15 17  2  0
 18 19  1  6
 29 30  1  1
  7 45  1  0
  7 46  1  0
  6 43  1  0
  6 44  1  0
  8 47  1  1
 12 51  1  1
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 32 69  1  1
 27 64  1  6
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 20 56  1  0
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 23 59  1  0
 24 60  1  6
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 10 48  1  0
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  4 40  1  0
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 34 71  1  6
  2 38  1  0
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  1 35  1  0
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  1 37  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 30 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.362  -3.022  -2.839  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.420  -3.444  -1.375  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.348  -2.574  -0.473  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.499  -3.202   0.847  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.153  -2.271   1.899  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.674  -2.244   1.784  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.123  -1.754   0.425  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.458  -0.435   0.012  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.662  -0.262  -1.398  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.982   0.137  -1.747  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.925  -0.269   0.358  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.595  -0.832   1.780  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.947  -0.936   1.829  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.501   0.051   2.712  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.458  -0.232   4.041  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.128   0.860   4.817  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.939  -1.220   4.539  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.378  -0.799   0.320  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.530  -1.612   0.082  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.621  -0.783   0.514  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.175   0.579   0.617  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.901   0.596  -0.072  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.271   0.768  -1.580  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.389   1.697  -2.437  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.234   2.570  -3.214  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.804   1.929  -4.351  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.461   2.619  -1.631  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.809   1.878  -1.197  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.523   1.279   0.211  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.325   2.038   1.135  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.962   1.686   0.457  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.088   3.009  -0.308  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.418   3.477  -0.402  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.072  -1.153  -0.460  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.672  -2.860  -3.164  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.791  -3.808  -3.469  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.935  -2.109  -3.025  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.005  -4.455  -1.326  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.464  -3.534  -1.060  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.106  -4.111   0.752  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.477  -3.543   1.215  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.907  -2.665   2.894  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.088  -1.593   2.564  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.083  -3.245   1.964  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.213  -1.624   0.448  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.960  -2.524  -0.339  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.994   0.361   0.545  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.002   0.336  -2.822  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.261   1.055  -1.222  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.702  -0.658  -1.537  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.005  -0.200   2.575  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.300  -1.903   2.205  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.167   0.960   4.493  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.119   0.607   5.881  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.588   1.799   4.675  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.978  -1.120   1.491  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.435  -0.852  -0.214  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.307   1.134  -1.638  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.316  -0.210  -2.076  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.789   1.102  -3.137  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.432   1.084  -4.054  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.429   2.657  -4.875  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.017   1.592  -5.032  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.213   3.506  -2.227  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.650   2.580  -1.154  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.040   1.137  -1.961  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.956   1.939   2.031  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.172   1.924   1.503  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.496   3.794   0.179  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.592   3.719  -1.333  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.105  -0.796  -1.490  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1   38   39                                             
CONECT    3   34    4    2                                                  
CONECT    4    5    3   40   41                                             
CONECT    5    6   12   42    4                                             
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    9   11    7   47                                             
CONECT    9    8   10                                                       
CONECT   10    9   48   49   50                                             
CONECT   11    8   34   12   29                                             
CONECT   12    5   11   13   51                                             
CONECT   13   14   12   18   52                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   53   54   55                                             
CONECT   17   15                                                            
CONECT   18   34   22   13   19                                             
CONECT   19   20   18                                                       
CONECT   20   19   21   56   57                                             
CONECT   21   20   22                                                       
CONECT   22   21   31   23   18                                             
CONECT   23   22   24   58   59                                             
CONECT   24   27   23   25   60                                             
CONECT   25   24   26                                                       
CONECT   26   25   61   62   63                                             
CONECT   27   24   32   28   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   31   28   11   30                                             
CONECT   30   29   67                                                       
CONECT   31   22   29   32   68                                             
CONECT   32   33   31   27   69                                             
CONECT   33   32   70                                                       
CONECT   34   11    3   18   71                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

RDKit          3D

71 77  0  0  0  0  0  0  0  0999 V2000
    0.3617   -3.0221   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -3.4438   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -2.5737   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -3.2018    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -2.2705    1.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736   -2.2440    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -1.7543    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -0.4352    0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6622   -0.2615   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.1369   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.2692    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5949   -0.8319    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9467   -0.9356    1.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5013    0.0507    2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.2317    4.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.8600    4.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -1.2198    4.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.7989    0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5300   -1.6117    0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -0.7825    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    0.5786    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    0.5962   -0.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2706    0.7679   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.6967   -2.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2342    2.5700   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.9285   -4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    2.6195   -1.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8088    1.8775   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    1.2787    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3250    2.0378    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.6862    0.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882    3.0093   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4177    3.4769   -0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.1529   -0.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6715   -2.8604   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -3.8084   -3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.1093   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -4.4552   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5340   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -4.1109    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -3.5426    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.6647    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -1.5934    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -3.2451    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.6235    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -2.5239   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.3608    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    0.3364   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    1.0548   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.6576   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.2000    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -1.9029    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    0.9604    4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.6070    5.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.7994    4.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -1.1200    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.8516   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    1.1336   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.2101   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.1017   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.0838   -4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    2.6566   -4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.5920   -5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.5056   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    2.5804   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    1.1375   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    1.9393    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    1.9244    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.7939    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    3.7192   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -0.7959   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
 31 22  1  0
 22 23  1  0
 29 31  1  0
 27 24  1  0
  6  5  1  0
  8  9  1  0
  5 12  1  0
 32 33  1  0
 24 23  1  0
 11  8  1  0
  9 10  1  0
 24 25  1  0
  7  6  1  0
 13 14  1  0
 31 32  1  0
  5 42  1  1
 32 27  1  0
  5  4  1  0
 27 28  1  0
 11 34  1  0
 28 29  1  0
 34  3  1  0
  4  3  1  0
 18 34  1  0
 22 18  1  0
  3  2  1  0
 11 12  1  1
  2  1  1  0
 11 29  1  0
 25 26  1  0
  7  8  1  0
 14 15  1  0
 12 13  1  0
 15 16  1  0
 13 18  1  0
 15 17  2  0
 18 19  1  6
 29 30  1  1
  7 45  1  0
  7 46  1  0
  6 43  1  0
  6 44  1  0
  8 47  1  1
 12 51  1  1
 13 52  1  1
 31 68  1  1
 32 69  1  1
 27 64  1  6
 28 65  1  0
 28 66  1  0
 20 56  1  0
 20 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 33 70  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
  4 40  1  0
  4 41  1  0
 34 71  1  6
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 30 67  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-Ethyl-2,4-dihydroxy-6,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docosan-21-yl acetic acid	Generator

Chemical Formula

C₂₅H₃₇NO₈

Average Mass

479.5700 Da

Monoisotopic Mass

479.25192 Da

IUPAC Name

(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl acetate

Traditional Name

(1R,2S,3S,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2,4-dihydroxy-6,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]2([H])C([H])([H])[C@]3(O[H])[C@@]1([H])[C@]1(OC([H])([H])O[C@@]11[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])[C@]5([H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]34[C@@]([H])(OC([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@]2([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C25H37NO8/c1-5-26-10-13-6-7-16(31-4)24-17(13)20(34-12(2)27)25(21(24)26)23(32-11-33-25)9-15(30-3)14-8-22(24,29)19(23)18(14)28/h13-21,28-29H,5-11H2,1-4H3/t13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+/m0/s1

InChI Key

OTRLHYKIRJOZHW-FCFRRXDASA-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
Delphinium anthriscifolium var. savatieri	JEOL database	Song, L., et al, Chem. Pharm. Bull. 55, 918 (2007)
Delphinium anthriscifolium var.savatieri	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.83	ALOGPS
logP	-1.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.3 m³·mol⁻¹	ChemAxon
Polarizability	49.41 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102079760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Song, L., et al. (2007). Song, L., et al, Chem. Pharm. Bull. 55, 918 (2007). Chem. Pharm. Bull..

Showing NP-Card for anthriscifolcine C (NP0024856)

MOL for NP0024856 (anthriscifolcine C)

3D MOL for NP0024856 (anthriscifolcine C)

3D SDF for NP0024856 (anthriscifolcine C)

3D-SDF for NP0024856 (anthriscifolcine C)

PDB for NP0024856 (anthriscifolcine C)

3D PDB for NP0024856 (anthriscifolcine C)

SMILES for NP0024856 (anthriscifolcine C)

INCHI for NP0024856 (anthriscifolcine C)

Structure for NP0024856 (anthriscifolcine C)

3D Structure for NP0024856 (anthriscifolcine C)