NP-MRD: Showing NP-Card for n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid (NP0194940)

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Record Information

Version

2.0

Created at

2022-09-04 12:42:31 UTC

Updated at

2022-09-04 12:42:31 UTC

NP-MRD ID

NP0194940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid

Description

Miliiamine C 20-Ac, N-de-Me - Ingenol diterpenoid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid is found in Euphorbia milii. Miliiamine C 20-Ac, N-de-Me - Ingenol diterpenoid is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515092D          

 57 63  0  0  0  0            999 V2000
   -4.7635   -3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -3.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913   -3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252   -4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560   -5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529   -4.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6190   -3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   -3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542   -2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5511   -2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234   -2.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172   -1.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    3.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    1.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    0.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -1.6874    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 31 50  1  0  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
 40 52  1  0  0  0  0
 34 52  1  0  0  0  0
 52 53  2  0  0  0  0
 39 54  1  0  0  0  0
 38 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    9.7654   -0.7867    3.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567   -0.7243    2.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    0.4616    2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351    1.5486    2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4147    2.7303    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    2.8524    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477    1.7699    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616    0.5903    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -0.5133    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442   -1.5053    1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.3889   -0.7104 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -1.4082   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -2.7208   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -3.2241   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -3.6481   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -3.2285   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -1.9271   -2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -0.9722   -1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.3546   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.2165   -2.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.5784   -3.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    0.7975   -4.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.9295   -5.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.9967   -6.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.9451   -5.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    0.8259   -4.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.7522   -3.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    0.7512   -2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.7407   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    0.7841   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    0.8533   -0.1774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1054    2.3622   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    3.3393   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    2.5669    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    1.3140    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1565    1.3147   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    2.1144   -1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571    0.4173   -0.3860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9431   -0.9468    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -1.5026   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -2.9433   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -3.6908    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -3.7513    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304   -4.5696    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -3.1179    2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -0.7686   -0.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7457   -0.0873   -1.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    0.2497    0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7960   -0.5307    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217    0.9792    0.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3317    1.8298    1.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0328    2.1521    1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    1.3979    1.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5655    0.3156    2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326    0.6965    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7795    1.0311    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1183   -0.5329    2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571   -0.7951    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    0.0313    4.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6599   -1.7403    4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732   -1.5548    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0775    1.4741    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0058    3.5725    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012    3.7922    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344    1.9208   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    0.4566   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258   -4.1548    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -4.6929   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -3.9258   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -1.6025   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652    1.8395   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.9557   -5.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    1.0898   -7.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    0.9814   -6.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    0.8016   -4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.6709    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    3.1495   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    4.3787   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    3.2973    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    3.5415    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286    0.2533   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358   -1.5163    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -3.2430    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -3.3991   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1024   -4.0967    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100   -5.5938    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1547   -4.4919    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -1.4801   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.6455   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.3823    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713    1.3748   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    2.7973    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416    2.4202    3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    3.1777    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    2.1861    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -0.7006    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902    0.5764    3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56100  1  0
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 57103  1  0
 57104  1  0
M  END


  Mrv1533004231515092D          

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 32 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=CC=C1C(=O)NC1=C(O)C=CC=C1C(=O)NC1=CC=CC=C1C(=O)OC1C(C)=CC23C(C)CC4C(C(C=C(COC(C)=O)C(O)C12O)C3=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H47N3O10/c1-22-20-43-23(2)18-30-34(42(30,4)5)29(37(43)51)19-25(21-56-24(3)48)36(50)44(43,55)38(22)57-41(54)27-13-8-10-16-32(27)46-40(53)28-14-11-17-33(49)35(28)47-39(52)26-12-7-9-15-31(26)45-6/h7-17,19-20,23,29-30,34,36,38,45,49-50,55H,18,21H2,1-6H3,(H,46,53)(H,47,52)

> <INCHI_KEY>
RSQMJYYPSGXQML-UHFFFAOYSA-N

> <FORMULA>
C44H47N3O10

> <MOLECULAR_WEIGHT>
777.871

> <EXACT_MASS>
777.326144725

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
81.72496912833603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl 2-{3-hydroxy-2-[2-(methylamino)benzamido]benzamido}benzoate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.882075702333332

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.068649450666847

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.119652031106085

> <JCHEM_PKA_STRONGEST_BASIC>
2.4629705935233726

> <JCHEM_POLAR_SURFACE_AREA>
200.58999999999997

> <JCHEM_REFRACTIVITY>
216.24210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl 2-{3-hydroxy-2-[2-(methylamino)benzamido]benzamido}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -8.892  -7.265   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -10.193  -6.441   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -11.557  -7.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.620  -8.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.985  -9.408   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.285  -8.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.222  -7.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.858  -6.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.795  -4.792   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -14.095  -3.968   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0     -11.430  -4.078   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -11.367  -2.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.668  -1.715   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.032  -2.429   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -12.605  -0.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.240   0.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.939  -0.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.003  -1.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.702  -2.649   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.765  -4.188   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -7.338  -1.934   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -7.274  -0.396   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.575   0.429   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.512   1.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.148   2.682   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.847   1.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.910   0.319   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.609  -0.505   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.673  -2.044   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.245   0.209   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.944  -0.615   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.868  -2.161   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.360  -2.506   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.609  -1.227   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.474  -2.633   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.544  -3.861   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.005  -3.070   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.241  -2.091   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.187  -0.552   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.956   0.469   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.379   1.937   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.906   2.474   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.724   4.003   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.691   4.611   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.873   6.140   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.361   7.062   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.288   6.747   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.404   1.604   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.739   2.373   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.503  -0.019   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.757   0.875   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.759  -0.401   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.661  -1.650   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.547  -1.274   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.777  -0.347   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.839  -2.113   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.049  -3.150   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   50                                                  
CONECT   32   31   33   57                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   50   52                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   54                                                  
CONECT   39   38   40   54                                                  
CONECT   40   39   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   31   34   51                                             
CONECT   51   50                                                            
CONECT   52   40   34   53                                                  
CONECT   53   52                                                            
CONECT   54   39   38   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   32                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₄₇N₃O₁₀

Average Mass

777.8710 Da

Monoisotopic Mass

777.32614 Da

IUPAC Name

7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl 2-{3-hydroxy-2-[2-(methylamino)benzamido]benzamido}benzoate

Traditional Name

7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl 2-{3-hydroxy-2-[2-(methylamino)benzamido]benzamido}benzoate

CAS Registry Number

Not Available

SMILES

CNC1=CC=CC=C1C(=O)NC1=C(O)C=CC=C1C(=O)NC1=CC=CC=C1C(=O)OC1C(C)=CC23C(C)CC4C(C(C=C(COC(C)=O)C(O)C12O)C3=O)C4(C)C

InChI Identifier

InChI=1S/C44H47N3O10/c1-22-20-43-23(2)18-30-34(42(30,4)5)29(37(43)51)19-25(21-56-24(3)48)36(50)44(43,55)38(22)57-41(54)27-13-8-10-16-32(27)46-40(53)28-14-11-17-33(49)35(28)47-39(52)26-12-7-9-15-31(26)45-6/h7-17,19-20,23,29-30,34,36,38,45,49-50,55H,18,21H2,1-6H3,(H,46,53)(H,47,52)

InChI Key

RSQMJYYPSGXQML-UHFFFAOYSA-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

Species Name	Source	Reference
Euphorbia milii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Caprolactone
Oxepane
3-furanone
Gamma butyrolactone
Dihydrofuran
Tetrahydrofuran
Vinylogous ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.4	ALOGPS
logP	5.88	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	2.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	216.24 m³·mol⁻¹	ChemAxon
Polarizability	81.72 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

133053357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid (NP0194940)

MOL for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

3D MOL for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

3D SDF for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

3D-SDF for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

PDB for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

3D PDB for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

SMILES for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

INCHI for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

Structure for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)

3D Structure for NP0194940 (n-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-({hydroxy[2-(methylamino)phenyl]methylidene}amino)benzenecarboximidic acid)