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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid (NP0174516)

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Record Information

Version

2.0

Created at

2022-09-03 11:46:56 UTC

Updated at

2022-09-03 11:46:57 UTC

NP-MRD ID

NP0174516

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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid

Description

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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. 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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid is found in Euphorbia milii. 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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzene-1-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514542D          

 53 58  0  0  0  0            999 V2000
   -8.9789   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820   -2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5511   -2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172   -1.3015    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
   -6.8882   -3.3916    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
   -5.4265   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -3.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913   -3.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -2.2433    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
   -5.3586   -0.9775    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
    1.0487    2.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    3.4579    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
    1.6122    3.9518    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
    3.6636   -1.1319    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
   -1.6332   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  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
 36 37  1  0  0  0  0
 37 38  2  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
 41 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 27 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 48  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  2  0  0  0  0
 35 50  1  0  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    8.5794    2.4562   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    1.0868   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.0566   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8717   -1.2882   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430    0.2536   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    1.4163   -1.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195   -0.8347   -1.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -0.6179   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613   -0.5146   -3.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -0.6150   -4.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.3164   -3.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.2143   -3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -0.3200   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.5159   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.6034    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.7566    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.5222    1.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -0.5873    2.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -0.3506    3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.3589    4.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -0.6023    5.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -0.8337    4.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -0.8327    3.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.1061    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -1.3157    3.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -1.2047    1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -1.4994    1.4902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3089   -2.7085    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -3.8639    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -2.6224   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -1.3466    0.1530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5789   -0.8499   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -1.5226   -2.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    0.4095   -1.4245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2619    1.5167   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    1.4996   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    2.7825   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    3.8961   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    4.3311   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882    5.5751   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    3.6505    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.2549   -0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0578   -0.5160   -1.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -0.4971    0.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5036    0.4719    1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    0.6753   -0.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1655   -0.4202    0.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5152   -1.7587    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -1.6787    1.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6238   -0.7179    2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7847    0.1135   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403   -0.5793   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0119    1.0238   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0535    0.9430    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896   -1.5365   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014   -2.0703   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3885   -1.2710    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379   -1.7995   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -0.7610   -3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2421   -4.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.0584   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.2316   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.3866    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -0.1362    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -0.1696    5.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.6096    6.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.0200    5.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.6581    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -4.7707    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -4.0624   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -3.7484    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -3.3518   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.4970   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    2.4435   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    2.8420   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    2.8267    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831    6.4799   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608    5.6309   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3178    0.5952    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2026   -2.1881   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515   -2.4651    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8308    0.3105    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7875   -0.9657   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -1.4543   -2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    0.1421   -3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    1.9644   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4946    1.2285   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 34  1  0
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 42 44  1  0
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 46 51  1  0
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 14  8  1  0
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 49 90  1  1
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 34 76  1  6
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 40 82  1  0
 42 83  1  1
 43 84  1  0
 45 85  1  0
 52 94  1  0
 52 95  1  0
 52 96  1  0
 53 97  1  0
 53 98  1  0
 53 99  1  0
M  END


  Mrv1533004251514542D          

 53 58  0  0  0  0            999 V2000
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   -7.5172   -1.3015    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
   -6.8882   -3.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4265   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1913   -3.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
    1.0487    2.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    3.4579    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
    1.6122    3.9518    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
    3.6636   -1.1319    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
   -1.6332   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  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
 36 37  1  0  0  0  0
 37 38  2  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
 41 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 27 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 48  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  2  0  0  0  0
 35 50  1  0  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=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/C41H46N2O10/c1-8-20(2)36(48)43-32-26(13-11-15-30(32)45)37(49)42-29-14-10-9-12-25(29)38(50)53-35-21(3)18-40-22(4)16-28-31(39(28,6)7)27(34(40)47)17-24(19-52-23(5)44)33(46)41(35,40)51/h8-15,17-18,22,27-28,31,33,35,45-46,51H,16,19H2,1-7H3,(H,42,49)(H,43,48)

> <INCHI_KEY>
GMCHDUVWKRKYAC-UHFFFAOYSA-N

> <FORMULA>
C41H46N2O10

> <MOLECULAR_WEIGHT>
726.823

> <EXACT_MASS>
726.315245689

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
76.98716493769294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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-methylbut-2-enamido)benzamido]benzoate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.443601627666665

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.058310084273486

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.12469101669682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.358927595298641

> <JCHEM_POLAR_SURFACE_AREA>
188.55999999999997

> <JCHEM_REFRACTIVITY>
200.05610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-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-methylbut-2-enamido)benzamido]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -16.761  -3.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.460  -4.683   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.095  -3.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.032  -2.429   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.795  -4.792   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -12.858  -6.331   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0     -11.430  -4.078   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -10.129  -4.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.193  -6.441   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.557  -7.155   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.892  -7.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.528  -6.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.464  -5.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.765  -4.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.702  -2.649   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.003  -1.825   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -7.338  -1.934   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -7.274  -0.396   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.575   0.429   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.512   1.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.148   2.682   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.847   1.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.910   0.319   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.609  -0.505   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.673  -2.044   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.245   0.209   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.944  -0.615   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.868  -2.161   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.360  -2.506   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.609  -1.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.474  -2.633   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.544  -3.861   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.005  -3.070   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.241  -2.091   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.187  -0.552   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.956   0.469   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.379   1.937   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.906   2.474   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.724   4.003   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.958   4.925   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.776   6.455   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.361   7.062   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.009   7.377   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.404   1.604   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.739   2.373   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.503  -0.019   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.757   0.875   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.759  -0.401   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.661  -1.650   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.547  -1.274   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.839  -2.113   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.777  -0.347   0.000  0.00  0.00           C+0
HETATM   53  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    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   46                                                  
CONECT   28   27   29   53                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   46   48                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   50                                                  
CONECT   35   34   36   50                                                  
CONECT   36   35   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   38   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   27   30   47                                             
CONECT   47   46                                                            
CONECT   48   36   30   49                                                  
CONECT   49   48                                                            
CONECT   50   35   34   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
N-{2-[({7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-4-yl}oxy)carbonyl]phenyl}-3-hydroxy-2-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzene-1-carboximidate	Generator
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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₄₁H₄₆N₂O₁₀

Average Mass

726.8230 Da

Monoisotopic Mass

726.31525 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-methylbut-2-enamido)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-methylbut-2-enamido)benzamido]benzoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=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/C41H46N2O10/c1-8-20(2)36(48)43-32-26(13-11-15-30(32)45)37(49)42-29-14-10-9-12-25(29)38(50)53-35-21(3)18-40-22(4)16-28-31(39(28,6)7)27(34(40)47)17-24(19-52-23(5)44)33(46)41(35,40)51/h8-15,17-18,22,27-28,31,33,35,45-46,51H,16,19H2,1-7H3,(H,42,49)(H,43,48)

InChI Key

GMCHDUVWKRKYAC-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 tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Benzanilide
Aromatic anilide
Acylaminobenzoic acid or derivatives
Benzoate ester
Benzamide
Anilide
Benzoic acid or derivatives
N-arylamide
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Vinylogous amide
Tertiary alcohol
1,2-diol
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Ketone
Secondary alcohol
Carboxylic acid derivative
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.21	ALOGPS
logP	5.44	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	188.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	200.06 m³·mol⁻¹	ChemAxon
Polarizability	76.99 Å³	ChemAxon
Number of Rings	6	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

Not Available

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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid (NP0174516)

MOL for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

3D MOL for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

3D SDF for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

3D-SDF for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

PDB for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

3D PDB for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

SMILES for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

INCHI for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

Structure for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)

3D Structure for NP0174516 (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-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]benzenecarboximidic acid)