NP-MRD: Showing NP-Card for Dodecanoic Acid ingenol ester (NP0138934)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 19:29:57 UTC

Updated at

2022-06-29 19:29:57 UTC

NP-MRD ID

NP0138934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dodecanoic Acid ingenol ester

Description

Based on a literature review very few articles have been published on Dodecanoic acid ingenol ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221292D          

 39 42  0  0  1  0            999 V2000
   -6.0280   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -6.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -4.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -3.9839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7020   -4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -3.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2219   -2.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4029   -2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -1.4282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1082   -1.6122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6526   -0.9319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4948   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -2.4665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9971   -3.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3694   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -3.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -0.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -0.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -3.6174    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 15  1  6  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
 18 31  1  1  0  0  0
 31 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  6  0  0  0
 22 36  1  6  0  0  0
 21 37  1  6  0  0  0
 20 38  1  0  0  0  0
 17 39  1  1  0  0  0
M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    9.9626    0.5144    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6179    0.2672    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5924    1.2110    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    1.0042    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762   -0.4251    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -0.5541    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -1.9408    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -2.2577   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -3.5888   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -3.9119   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -3.2211   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.7991   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -1.0374    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.2190   -1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    0.0347   -1.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4441    0.1149   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -0.4581   -1.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4915   -1.9871   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.0992   -0.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7916   -1.1782    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -0.9293    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1581   -1.7793    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443    0.3933   -0.0571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8041    0.3022   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    1.1051    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9425    1.9483   -1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460    1.7979    1.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0174    2.7058    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    2.5904    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    3.7400    2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    4.4007    2.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    2.4763    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    1.6017    0.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8011    0.2839    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.3635    1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    1.1576   -0.3224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2363    1.1573   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    2.2969   -2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.8670   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9361    0.0396   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441    1.5893   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7260    0.0310    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772    0.4486    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   -0.7975    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866    2.2467    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    1.1501   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230    1.6705    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    1.2377    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -0.5963   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -1.1697    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1822    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.2475    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.0511    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -2.6280    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -2.3636   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.4054   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -3.7666   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -4.3426   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -5.0330   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -3.9281    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -3.8049   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -3.4777   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -0.5418   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    1.0825   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -0.2698   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -2.2537   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -2.5119   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -2.1921   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -2.0933    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -1.6221    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3164   -1.4291    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -2.8362    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    0.9051    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4276    1.0602   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    1.5274   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    1.0457    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0776    3.0853    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    3.3407    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    4.4521    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    4.7984    3.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    3.0531    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    2.0503   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    0.9734    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    3.0668   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    2.8192   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.9275   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.0741   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.1849   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    1.4684   -2.7656 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 33 34  1  0
 34 35  2  0
 36 15  1  0
 37 15  1  0
 25 19  1  0
 34 19  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  0
 18 67  1  0
 18 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  1
 24 74  1  0
 26 75  1  0
 27 76  1  1
 28 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 33 82  1  6
 36 83  1  1
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END


  Mrv1652306292221292D          

 39 42  0  0  1  0            999 V2000
   -6.0280   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -6.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -4.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -3.9839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7020   -4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -3.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2219   -2.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4029   -2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -1.4282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1082   -1.6122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6526   -0.9319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4948   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -2.4665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9971   -3.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3694   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -3.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -0.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -0.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -3.6174    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 15  1  6  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
 18 31  1  1  0  0  0
 31 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  6  0  0  0
 22 36  1  6  0  0  0
 21 37  1  6  0  0  0
 20 38  1  0  0  0  0
 17 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0138934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@@H]([C@@H]1C2(C)C)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1

> <INCHI_KEY>
FEZDDYPHEHMXLF-YFQQJSGYSA-N

> <FORMULA>
C32H50O7

> <MOLECULAR_WEIGHT>
546.745

> <EXACT_MASS>
546.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.6168851372438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl dodecanoate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.354101233666668

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.472447670172574

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.494703942533349

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7637446492632813

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
150.66540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0     -11.252  -8.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.919  -9.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.585  -8.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.251  -9.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.918  -8.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.584  -9.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.250  -8.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.917  -9.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.583  -8.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.751  -9.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.084  -8.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.418  -9.747   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.418 -11.287   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.752  -8.977   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.752  -7.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.177  -7.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.178  -6.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.281  -4.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.752  -5.124   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.281  -3.973   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.547  -2.666   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.069  -3.009   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.085  -1.740   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.657  -1.784   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.552  -3.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.177  -4.604   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.595  -6.148   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.289  -7.522   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.829  -7.473   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.862  -8.952   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.697  -4.626   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.715  -6.165   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.390  -0.429   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.583   0.883   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.437  -0.342   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.559  -1.556   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.041  -1.243   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.816  -4.101   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.710  -6.752   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   27   28                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   39                                                  
CONECT   18   17   19   22   31                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22   37                                                  
CONECT   22   21   18   23   36                                             
CONECT   23   22   24   35                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   15   28                                                  
CONECT   28   27   15   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   18   32                                                  
CONECT   32   31                                                            
CONECT   33   24   34                                                       
CONECT   34   33                                                            
CONECT   35   23                                                            
CONECT   36   22                                                            
CONECT   37   21                                                            
CONECT   38   20                                                            
CONECT   39   17                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
Dodecanoate ingenol ester	Generator

Chemical Formula

C₃₂H₅₀O₇

Average Mass

546.7450 Da

Monoisotopic Mass

546.35565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

54706-70-6

SMILES

CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@@H]([C@@H]1C2(C)C)C4=O

InChI Identifier

InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1

InChI Key

FEZDDYPHEHMXLF-YFQQJSGYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

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

44208881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85364165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dodecanoic Acid ingenol ester (NP0138934)

MOL for NP0138934 (Dodecanoic Acid ingenol ester )

3D MOL for NP0138934 (Dodecanoic Acid ingenol ester )

3D SDF for NP0138934 (Dodecanoic Acid ingenol ester )

3D-SDF for NP0138934 (Dodecanoic Acid ingenol ester )

PDB for NP0138934 (Dodecanoic Acid ingenol ester )

3D PDB for NP0138934 (Dodecanoic Acid ingenol ester )

SMILES for NP0138934 (Dodecanoic Acid ingenol ester )

INCHI for NP0138934 (Dodecanoic Acid ingenol ester )

Structure for NP0138934 (Dodecanoic Acid ingenol ester )

3D Structure for NP0138934 (Dodecanoic Acid ingenol ester )