NP-MRD: Showing NP-Card for {4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate (NP0196040)

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Record Information

Version

2.0

Created at

2022-09-04 14:01:57 UTC

Updated at

2022-09-04 14:01:57 UTC

NP-MRD ID

NP0196040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521542D          

 61 64  0  0  0  0            999 V2000
    5.3872  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -9.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306   -9.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595   -9.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885   -9.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1030  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8174   -9.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5319  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   -9.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9608  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6753   -9.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6753   -9.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3898  -10.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1043   -9.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8187  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5221   -9.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7688   -9.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8623  -10.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8829  -11.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7997  -13.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1412  -12.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3489  -12.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3596  -13.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7643  -13.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1626  -14.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7579  -15.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3703  -14.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4306  -11.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339  -11.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735  -11.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0184  -11.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3345  -10.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1591  -10.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6867  -10.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0712  -11.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314  -11.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8956  -11.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2802  -12.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1045  -12.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4891  -12.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3135  -12.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5224  -13.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9069  -14.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7313  -14.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1158  -15.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9402  -15.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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  2  0  0  0  0
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M  END

     RDKit          3D

147150  0  0  0  0  0  0  0  0999 V2000
   13.4488    5.6989   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    6.4372   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7297    4.4059   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9779    3.9784    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6031    4.1223    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6219    2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7057    1.4326    1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    1.9380    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.9815    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9296   -1.3964   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.0867   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -0.0271   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0351   -0.6501   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1791   -3.1130   -1.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4561   -4.2726   -1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7960    6.7318    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231521542D          

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M  END
> <DATABASE_ID>
NP0196040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C)(C)C3(CC(C)C3(C=C(C)C(OC(=O)C(C)C(C)C)C3(O)C1O)C2=O)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H86O9/c1-10-12-14-16-18-20-21-23-24-26-28-30-42(53)59-35-40-32-41-44-49(8,9)51(44,61-43(54)31-29-27-25-22-19-17-15-13-11-2)34-38(6)50(46(41)56)33-37(5)47(52(50,58)45(40)55)60-48(57)39(7)36(3)4/h32-33,36,38-39,41,44-45,47,55,58H,10-31,34-35H2,1-9H3

> <INCHI_KEY>
DDZZSRVNFAUUJJ-UHFFFAOYSA-N

> <FORMULA>
C52H86O9

> <MOLECULAR_WEIGHT>
855.251

> <EXACT_MASS>
854.627184349

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
104.4115249139556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
12.802253103000002

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.652888735830995

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.621961304630656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.564677465358322

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
242.5573000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-05 g/l

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

> <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      10.056 -19.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.390 -18.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.723 -19.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.057 -18.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.391 -19.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.724 -18.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.058 -19.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.392 -18.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.726 -19.420   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.059 -18.650   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.393 -19.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.727 -18.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.060 -19.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.394 -18.650   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      27.394 -17.110   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.728 -19.420   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      30.061 -18.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.395 -19.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.708 -18.563   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.258 -18.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.828 -18.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.233 -18.031   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.855 -16.538   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.768 -17.919   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.076 -19.563   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.115 -21.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.823 -22.087   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.203 -23.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.168 -21.874   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.488 -23.448   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.226 -24.347   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.204 -25.887   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.997 -23.419   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      30.518 -23.848   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      30.150 -25.343   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      31.261 -26.409   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.671 -25.773   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.560 -24.706   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.304 -27.268   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.415 -28.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.825 -27.697   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.537 -21.978   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      31.050 -22.378   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      31.310 -20.972   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.901 -21.593   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      34.224 -20.455   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      35.764 -20.503   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      38.615 -19.622   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      39.333 -20.985   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      38.512 -22.288   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      40.872 -21.044   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.590 -22.407   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      43.128 -22.467   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.846 -23.829   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      45.385 -23.889   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      46.103 -25.251   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      47.642 -25.311   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      48.360 -26.673   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      49.898 -26.733   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      50.616 -28.095   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      52.155 -28.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   46                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   21   26   48                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42   46                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   33   29   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   18   45                                                  
CONECT   45   44                                                            
CONECT   46   29   20   47                                                  
CONECT   47   46                                                            
CONECT   48   25   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₅₂H₈₆O₉

Average Mass

855.2510 Da

Monoisotopic Mass

854.62718 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC1=CC2C3C(C)(C)C3(CC(C)C3(C=C(C)C(OC(=O)C(C)C(C)C)C3(O)C1O)C2=O)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C52H86O9/c1-10-12-14-16-18-20-21-23-24-26-28-30-42(53)59-35-40-32-41-44-49(8,9)51(44,61-43(54)31-29-27-25-22-19-17-15-13-11-2)34-38(6)50(46(41)56)33-37(5)47(52(50,58)45(40)55)60-48(57)39(7)36(3)4/h32-33,36,38-39,41,44-45,47,55,58H,10-31,34-35H2,1-9H3

InChI Key

DDZZSRVNFAUUJJ-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 cornigera	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
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	8.5	ALOGPS
logP	12.8	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.6	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	31	ChemAxon
Refractivity	242.56 m³·mol⁻¹	ChemAxon
Polarizability	104.41 Å³	ChemAxon
Number of Rings	4	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

75297945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate (NP0196040)

MOL for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

3D MOL for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

3D SDF for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

3D-SDF for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

PDB for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

3D PDB for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

SMILES for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

INCHI for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

Structure for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)

3D Structure for NP0196040 ({4-[(2,3-dimethylbutanoyl)oxy]-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl}methyl tetradecanoate)