NP-MRD: Showing NP-Card for Delavaine B (NP0075275)

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Record Information

Version

1.0

Created at

2022-04-28 20:34:45 UTC

Updated at

2022-04-28 20:34:45 UTC

NP-MRD ID

NP0075275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delavaine B

Description

(3S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-3-methyl-4-oxobutanimidic acid belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Delavaine B is found in Delphinium dissectum and Delphinium fangshanense W.T.. Based on a literature review very few articles have been published on (3S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-3-methyl-4-oxobutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222342D          

 51 57  0  0  1  0            999 V2000
   -0.0658   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.5674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233   -1.2323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0833   -1.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7818   -0.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3551   -0.0202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3237   -0.3602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5651    0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905   -1.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9370   -1.5782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7321   -2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.4331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7789   -0.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1226   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.7277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7418   -2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6909   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -2.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -3.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -3.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -4.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -5.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -4.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -6.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -6.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3543   -6.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -5.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -6.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -6.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  1  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
  9 26  1  6  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
  5 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 51  1  1  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
    0.0044    3.3630   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    2.2609   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    1.1306   -0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    0.0608    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -1.2657    0.4319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4959   -2.0569    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -2.2465    1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -2.9453    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -3.4101    3.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -3.1928    2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -3.9504    3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -4.2521    3.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -3.8126    3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -3.0554    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -2.7212    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -1.9459    0.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -1.4384   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081   -1.5931   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.6207   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -0.1245   -2.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4232   -1.2495   -3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    0.8403   -1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062    0.6674   -1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.9830   -1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    2.9625   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.0584   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -1.1392   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -0.8533   -1.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4611   -0.0816   -3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -0.8601   -4.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.2904   -0.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2878    1.0835   -0.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9670    1.2656    0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5054    2.3366    1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -0.0665    1.6657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5311   -0.4167    2.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.3292    3.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -1.0363    0.5205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4740    1.3479    0.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8552    1.3603    2.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    2.6454    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    2.6166   -0.5995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2066    2.8823    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8571    4.0038   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580    1.2909   -1.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8620    0.7353   -1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.2439   -0.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0453    0.1114    0.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4551    0.2883   -0.1907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3388    0.7506    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023   -0.1691    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    4.2147   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    3.7836   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    3.0900   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    2.0321   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    2.6959    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    0.3026    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.0898   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -3.0432    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -1.5485    2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -4.3059    4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -4.8558    4.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -4.0288    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004   -2.7141    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -1.7064    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.2818   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.2217   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    0.4205   -3.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -2.1785   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -1.4037   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -1.0350   -4.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395    3.9762   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064    2.9332    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    2.8342   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -2.3812   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -2.8986   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -0.2340   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -1.7230   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -1.8726   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.3518   -3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -1.6970   -4.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -0.2542   -5.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    1.8629   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    2.2502    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    0.1829    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    0.7000    4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -1.1231    4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -0.4941    4.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -1.9607    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    2.0569    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    3.1595   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    3.3924    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    3.4147   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    3.9097   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    4.0861    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988    4.9449   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711    1.3555   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    1.5513   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    0.2176   -2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -1.2774   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -0.7283    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -0.6655   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    0.1548    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0382   -1.1622    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493   -0.2902   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 34 84  1  0
 35 85  1  1
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  1
 32 83  1  6
M  END


  Mrv1652304282222342D          

 51 57  0  0  1  0            999 V2000
   -0.0658   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.5674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233   -1.2323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0833   -1.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7818   -0.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3551   -0.0202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3237   -0.3602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5651    0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905   -1.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9370   -1.5782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7321   -2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.4331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7789   -0.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1226   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.7277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7418   -2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6909   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -2.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -3.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -3.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -4.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -5.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -4.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -6.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -6.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3543   -6.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -5.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -6.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -6.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  1  0  0  0
  8  1  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
  9 26  1  6  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
  5 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0075275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=C(NC(=O)C[C@H](C)C(=O)OC)C=CC=C3)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-27(41)15-20(2)32(42)50-7)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)48-5)38(45,34(37)40)31(49-6)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,41)/t20-,22+,23+,25-,26-,28+,29-,30+,31-,34-,35-,36+,37-,38+/m0/s1

> <INCHI_KEY>
VVIAIZXJXAAIDF-VDIDUINNSA-N

> <FORMULA>
C38H54N2O11

> <MOLECULAR_WEIGHT>
714.853

> <EXACT_MASS>
714.372760567

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.4958315581466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-3-(methyl carboxy)propanamido]benzoate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.461743174333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.612726352218726

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00260811953477

> <JCHEM_PKA_STRONGEST_BASIC>
9.666348327373594

> <JCHEM_POLAR_SURFACE_AREA>
162.32

> <JCHEM_REFRACTIVITY>
185.23689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-3-(methyl carboxy)propanamido]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      -0.123  -0.151   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.102   1.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.518   2.318   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.233  -1.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.594  -2.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.790  -2.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.022  -2.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.459  -0.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530  -0.038   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.604  -0.672   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.055   0.189   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.741   0.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.288  -0.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -1.915   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.616  -2.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.100  -3.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.617  -2.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.054  -1.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.829  -0.025   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.629  -0.614   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.373   0.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.779  -3.225   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.985  -4.504   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.405  -5.264   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.488   1.218   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.511   1.608   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.373  -3.785   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.290  -4.934   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.199  -4.461   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.822  -5.429   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.786  -7.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.055  -3.819   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.807  -5.256   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.982  -6.556   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.443  -6.492   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.696  -7.921   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.871  -9.221   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.585 -10.586   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.123 -10.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.948  -9.349   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.234  -7.985   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -0.332  -9.157   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.493 -10.458   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.221 -11.822   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.031 -10.394   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.856 -11.694   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.395 -11.630   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.109 -10.265   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.219 -12.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.758 -12.866   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.142 -13.059   0.000  0.00  0.00           C+0
CONECT    1    2    4    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   29   32                                             
CONECT    6    5    7   10                                                  
CONECT    7    6    8   15   27                                             
CONECT    8    7    1    9                                                  
CONECT    9    8   10   13   26                                             
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14   19   25                                             
CONECT   14   13   15   22                                                  
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   13                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   14   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   13                                                            
CONECT   26    9                                                            
CONECT   27    7   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28    5                                                       
CONECT   30   27   31                                                       
CONECT   31   30                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   37   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
(3S)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-4-methoxy-3-methyl-4-oxobutanimidate	Generator

Chemical Formula

C₃₈H₅₄N₂O₁₁

Average Mass

714.8530 Da

Monoisotopic Mass

714.37276 Da

IUPAC Name

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-3-(methyl carboxy)propanamido]benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=C(NC(=O)C[C@H](C)C(=O)OC)C=CC=C3)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-27(41)15-20(2)32(42)50-7)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)48-5)38(45,34(37)40)31(49-6)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,41)/t20-,22+,23+,25-,26-,28+,29-,30+,31-,34-,35-,36+,37-,38+/m0/s1

InChI Key

VVIAIZXJXAAIDF-VDIDUINNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium dissectum	Plant	KNApSAcK
Delphinium fangshanense W.T.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Azepane
Fatty acyl
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Methyl ester
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
1,2-diol
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	2.28	ALOGPS
logP	1.46	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.32 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	185.24 m³·mol⁻¹	ChemAxon
Polarizability	77.5 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

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

162873553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Delavaine B (NP0075275)

MOL for NP0075275 (Delavaine B)

3D MOL for NP0075275 (Delavaine B)

3D SDF for NP0075275 (Delavaine B)

3D-SDF for NP0075275 (Delavaine B)

PDB for NP0075275 (Delavaine B)

3D PDB for NP0075275 (Delavaine B)

SMILES for NP0075275 (Delavaine B)

INCHI for NP0075275 (Delavaine B)

Structure for NP0075275 (Delavaine B)

3D Structure for NP0075275 (Delavaine B)