NP-MRD: Showing NP-Card for 11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate (NP0152633)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 09:09:30 UTC

Updated at

2022-09-02 09:09:30 UTC

NP-MRD ID

NP0152633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate

Description

[12-(Benzoyloxy)-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-11-yl]methyl benzoate 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. 11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate is found in Euphorbia esula. [12-(Benzoyloxy)-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-11-yl]methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506362D          

 49 54  0  0  0  0            999 V2000
   -4.5939    0.2296    0.0000 C   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
   -3.9309   -1.0363    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
   -3.1322    0.9951    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
    2.7475   -1.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -2.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -4.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -4.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.9662    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
   -0.2167    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
    3.6207   -1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -3.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -2.4793    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  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  2  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 10 49  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
    2.8855   -1.3199    2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -0.6061    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.3222    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    0.3684   -0.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1676    1.2591   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    1.4853   -1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.8419    0.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3197    2.7498    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    3.1791    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    4.3757    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    2.4963   -0.2965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1608    3.1593   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.1517    0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2881    1.4105    1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.0105    0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2322    0.2312    0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -0.4380   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -1.2663   -1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -0.2074    0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0838    1.2373   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5918   -1.0847   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633   -2.5366   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5145   -0.7760   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    0.6515    0.7625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6334   -0.6932    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -1.7955    0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -2.9045    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -3.1311    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -3.9114    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -5.0299    2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -6.0056    3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -5.8628    3.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222   -4.7380    3.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -3.7664    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.9835   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.7831   -1.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0059   -0.5486   -2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    0.1397   -0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1711   -0.1682    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.4735   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    1.2105   -1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.6669   -2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    1.4065   -3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3868    2.4236   -2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0520    2.7053   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198    3.4063   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7629    3.8530   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1163    3.5849   -3.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    2.8730   -3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -1.9143    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.9450    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -0.5302    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.6229    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    2.5134   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    3.0909    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    4.1699    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    5.0514    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    4.9649    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    2.8221   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.8079    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    1.3814    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.7377   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8617   -0.3535    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    1.5661   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484    1.9099    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    1.2973   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289   -0.9046   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -2.9466   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -3.1180   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790   -2.5829    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990   -1.5121   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5321   -0.8410   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633    0.2632   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.7578    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -5.1742    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -6.8834    3.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -6.6203    4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -4.6257    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -2.8948    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.0303   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.3897   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -1.7391   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.2620   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.4638   -2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -0.4518   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -0.5154    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    0.7697    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -0.9368    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    1.1126   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -0.4241   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5991    2.3393   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7339    3.6207   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7020    4.4175   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412    3.9350   -4.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187    2.6542   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 21 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  1  0
 15  2  1  0
  2  1  1  0
  2  3  2  0
  4  3  1  1
  4 36  1  0
 36 37  1  0
 36 35  1  0
 35 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25 24  1  0
 24  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
  7  5  1  0
  5  6  2  0
 24 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 13 15  1  0
 49 44  1  0
 13  4  1  0
  5  4  1  0
 38 25  1  0
 34 29  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 21 67  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 19 63  1  1
 20 64  1  0
 20 65  1  0
 20 66  1  0
 15 62  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
 36 82  1  1
 37 83  1  0
 37 84  1  0
 37 85  1  0
 35 80  1  0
 35 81  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 24 74  1  1
  7 54  1  6
  8 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  6
 12 60  1  0
 14 61  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
M  END


  Mrv1533004201506362D          

 49 54  0  0  0  0            999 V2000
   -4.5939    0.2296    0.0000 C   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
   -3.9309   -1.0363    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
   -3.1322    0.9951    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
    2.7475   -1.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -2.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -4.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -4.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.9662    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
   -0.2167    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
    3.6207   -1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -3.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -2.4793    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  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  2  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 10 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C(=O)OC1C(C)=CC23C(C)CC4(OC(=O)C5=CC=CC=C5)C(C(C=C(C)C(O)C12O)C3=O)C4(C)COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O9/c1-22(2)26(6)34(43)48-33-24(4)19-38-25(5)20-39(49-36(45)28-16-12-9-13-17-28)30(29(32(38)42)18-23(3)31(41)40(33,38)46)37(39,7)21-47-35(44)27-14-10-8-11-15-27/h8-19,22,25-26,29-31,33,41,46H,20-21H2,1-7H3

> <INCHI_KEY>
NJTVEQAFXQUTID-UHFFFAOYSA-N

> <FORMULA>
C40H46O9

> <MOLECULAR_WEIGHT>
670.799

> <EXACT_MASS>
670.314183061

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.01914182479807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
6.618156985666665

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.66079214279851

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.616195010962793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5328269401346573

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
182.62449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -8.575   0.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.274  -0.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.338  -1.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.910   0.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.847   1.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.609  -0.505   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.673  -2.044   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.245   0.209   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.944  -0.615   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.868  -2.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.360  -2.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.609  -1.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.474  -2.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.544  -3.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.005  -3.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.241  -2.091   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.129  -3.349   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.483  -4.747   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.949  -4.887   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.370  -6.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.904  -5.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.791  -7.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.145  -8.523   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.611  -8.662   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.724  -7.404   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.187  -0.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.956   0.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.379   1.937   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.906   2.474   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.724   4.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.404   1.604   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.739   2.373   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.503  -0.019   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.757   0.875   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.759  -0.401   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.661  -1.650   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.547  -1.274   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.777  -0.347   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.839  -2.113   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.759  -3.651   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.050  -4.489   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.970  -6.027   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.422  -3.790   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.503  -2.252   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.875  -1.552   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.166  -2.391   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.086  -3.929   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.714  -4.628   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.049  -3.150   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   33   35                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   26   37                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   16   27   37                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    9   12   34                                             
CONECT   34   33                                                            
CONECT   35   27   12   36                                                  
CONECT   36   35                                                            
CONECT   37   26   16   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   10                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
[12-(Benzoyloxy)-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-11-yl]methyl benzoic acid	Generator
[12-(Benzoyloxy)-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoic acid	Generator

Chemical Formula

C₄₀H₄₆O₉

Average Mass

670.7990 Da

Monoisotopic Mass

670.31418 Da

IUPAC Name

11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate

Traditional Name

11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C(=O)OC1C(C)=CC23C(C)CC4(OC(=O)C5=CC=CC=C5)C(C(C=C(C)C(O)C12O)C3=O)C4(C)COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H46O9/c1-22(2)26(6)34(43)48-33-24(4)19-38-25(5)20-39(49-36(45)28-16-12-9-13-17-28)30(29(32(38)42)18-23(3)31(41)40(33,38)46)37(39,7)21-47-35(44)27-14-10-8-11-15-27/h8-19,22,25-26,29-31,33,41,46H,20-21H2,1-7H3

InChI Key

NJTVEQAFXQUTID-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 esula	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
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
1,2-diol
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen 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	4.75	ALOGPS
logP	6.62	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	182.62 m³·mol⁻¹	ChemAxon
Polarizability	72.02 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

74326805

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate (NP0152633)

MOL for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

3D MOL for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

3D SDF for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

3D-SDF for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

PDB for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

3D PDB for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

SMILES for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

INCHI for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

Structure for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)

3D Structure for NP0152633 (11-[(benzoyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-12-yl benzoate)