NP-MRD: Showing NP-Card for [(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 (NP0244953)

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Record Information

Version

2.0

Created at

2022-09-07 05:51:34 UTC

Updated at

2022-09-07 05:51:34 UTC

NP-MRD ID

NP0244953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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

[(1S,4S,5S,6R,9S,10R,12S,14R)-4-{[(2R)-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. [(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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. Based on a literature review very few articles have been published on [(1S,4S,5S,6R,9S,10R,12S,14R)-4-{[(2R)-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

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207512D          

 61 64  0  0  1  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
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   17.5221   -9.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3526  -10.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.1591  -10.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4759  -12.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7997  -13.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7881  -13.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1412  -12.5457    0.0000 C   0  0  2  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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   16.7472  -14.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7579  -15.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4306  -11.7741    0.0000 C   0  0  2  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  2  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
   19.1910  -11.8321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3945  -12.6316    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
   19.8777  -10.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7018  -10.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0797  -11.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336  -11.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9038  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2818  -12.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1058  -12.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4838  -12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3078  -12.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6858  -13.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5099  -13.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8878  -14.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7119  -14.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0898  -15.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2088  -10.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9614   -9.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9733   -8.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7406   -9.3994    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  1  0  0  0
 21 22  2  0  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
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 59 61  1  0  0  0  0
M  END

     RDKit          3D

147150  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072207512D          

 61 64  0  0  1  0            999 V2000
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 20 58  1  0  0  0  0
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 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@@]3(C[C@@H](C)[C@@]3(C=C(C)[C@H](OC(=O)[C@H](C)C(C)C)[C@@]3(O)[C@@H]1O)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/t38-,39-,41+,44-,45-,47+,50+,51+,52+/m1/s1

> <INCHI_KEY>
DDZZSRVNFAUUJJ-PWJVNHMQSA-N

> <FORMULA>
C52H86O9

> <MOLECULAR_WEIGHT>
855.251

> <EXACT_MASS>
854.627184349

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
104.59265302473113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4S,5S,6R,9S,10R,12S,14R)-4-{[(2R)-2,3-dimethylbutanoyl]oxy}-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-7-yl]methyl tetradecanoate

> <JCHEM_LOGP>
12.802253103000002

> <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>
136.43000000000004

> <JCHEM_REFRACTIVITY>
242.55730000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4S,5S,6R,9S,10R,12S,14R)-4-{[(2R)-2,3-dimethylbutanoyl]oxy}-12-(dodecanoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-7-yl]methyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         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      34.224 -20.455   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      35.764 -20.503   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      34.168 -21.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.488 -23.448   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.226 -24.347   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.204 -25.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.997 -23.419   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      30.518 -23.848   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      30.150 -25.343   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      31.261 -26.409   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      28.671 -25.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.560 -24.706   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.304 -27.268   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.415 -28.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.825 -27.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.537 -21.978   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      31.050 -22.378   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      31.310 -20.972   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      29.901 -21.593   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      35.823 -22.087   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.203 -23.579   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.115 -21.153   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.105 -19.584   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      38.643 -19.657   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      39.349 -21.026   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      38.516 -22.321   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      40.887 -21.099   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.593 -22.468   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.131 -22.542   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.836 -23.910   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      45.375 -23.984   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      46.080 -25.353   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      47.618 -25.426   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.324 -26.795   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      49.862 -26.869   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      50.568 -28.237   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      52.106 -28.311   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.856 -18.682   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.261 -18.051   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.283 -16.512   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.716 -17.546   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   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   58                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36   40                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   27   23   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   18   39                                                  
CONECT   39   38                                                            
CONECT   40   23   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   58   59                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   43   20   59                                                  
CONECT   59   58   43   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

View in JSmol

Synonyms

Value	Source
[(1S,4S,5S,6R,9S,10R,12S,14R)-4-{[(2R)-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

Chemical Formula

C₅₂H₈₆O₉

Average Mass

855.2510 Da

Monoisotopic Mass

854.62718 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@@]3(C[C@@H](C)[C@@]3(C=C(C)[C@H](OC(=O)[C@H](C)C(C)C)[C@@]3(O)[C@@H]1O)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/t38-,39-,41+,44-,45-,47+,50+,51+,52+/m1/s1

InChI Key

DDZZSRVNFAUUJJ-PWJVNHMQSA-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

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

162881185

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 (NP0244953)

MOL for NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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 NP0244953 ([(1s,4s,5s,6r,9s,10r,12s,14r)-4-{[(2r)-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)