NP-MRD: Showing NP-Card for 5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane (NP0137653)

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Record Information

Version

2.0

Created at

2022-05-31 16:02:04 UTC

Updated at

2022-05-31 16:02:04 UTC

NP-MRD ID

NP0137653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane

Description

5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane is found in Euphorbia peplus. Based on a literature review very few articles have been published on 5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218022D          

 54 58  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  6 52  1  0
  6 53  1  0
  5 51  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 41 87  1  6
 44 88  1  0
 44 89  1  0
 44 90  1  0
M  END


  Mrv1652305312218022D          

 54 58  0  0  1  0            999 V2000
    5.5983    0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    0.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8887    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    0.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6704   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    0.9325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1755    1.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3330    0.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    3.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    1.4826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1392    0.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    2.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758    1.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    1.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6080    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.0815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9399    1.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    0.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -0.2565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5682   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4442    1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    1.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    2.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1030   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -0.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2481   -0.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -2.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 34 47  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C)C[C@@]2(O)[C@]([H])([C@@]1([H])OC(=O)C1=CC=CC=C1)[C@@]([H])(OC(C)=O)[C@]1(C)C[C@]3(OC(C)=O)[C@@]([H])(C[C@@](C)(O)C[C@]3([H])OC(C)=O)[C@]1(C)[C@@]2([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O12/c1-18-14-34(42)26(27(18)46-29(40)23-12-10-9-11-13-23)28(44-20(3)37)32(7)17-35(47-22(5)39)24(33(32,8)30(34)45-21(4)38)15-31(6,41)16-25(35)43-19(2)36/h9-13,18,24-28,30,41-42H,14-17H2,1-8H3/t18-,24-,25-,26+,27-,28+,30+,31+,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
YOOFGOIZRALNAL-ZMHDZMPESA-N

> <FORMULA>
C35H46O12

> <MOLECULAR_WEIGHT>
658.741

> <EXACT_MASS>
658.298926921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8136988456333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8,8a,10-tetrakis(acetyloxy)-3a,6-dihydroxy-2,4a,6,9a-tetramethyl-hexadecahydrocyclopenta[b]fluoren-1-yl benzoate

> <JCHEM_LOGP>
2.039255751666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.966951918965204

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.398070131087405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8186034772939594

> <JCHEM_POLAR_SURFACE_AREA>
171.96

> <JCHEM_REFRACTIVITY>
162.51350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8,8a,10-tetrakis(acetyloxy)-3a,6-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1H-cyclopenta[b]fluoren-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      10.450   1.702   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       9.485   0.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.992   0.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.344  -0.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.008   0.233   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.851  -1.299   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.323   1.741   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       7.794   3.207   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       8.854   1.907   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       8.088   0.570   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       9.620   3.243   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.160   3.248   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.934   1.916   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.926   4.584   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.151   5.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.917   7.251   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.457   7.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.231   5.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.466   4.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.175   2.768   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       5.860   1.260   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0       6.491   4.275   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.954   4.755   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.269   6.263   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.102   3.729   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.712   2.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.868   3.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.376   3.053   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.235   2.019   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.754   3.482   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.781   4.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.301   6.093   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.289   4.314   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.866   0.614   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       1.965  -0.635   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.432  -0.479   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.061  -0.856   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.545  -2.015   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.198   0.926   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.703   2.175   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.829   2.331   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0       0.072   3.580   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.460   3.736   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.361   2.487   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.091   5.141   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.397   0.780   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.926  -0.686   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.544  -0.247   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       6.063  -1.697   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0       5.229  -1.754   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.377  -2.781   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.840  -2.301   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.061  -4.289   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   49                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   20                                             
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    7   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   28   47                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34   41                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36   47                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   29   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   34   26   48   49                                             
CONECT   48   47                                                            
CONECT   49   47    5   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₂

Average Mass

658.7410 Da

Monoisotopic Mass

658.29893 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

219916-77-5

SMILES

[H][C@]1(C)C[C@@]2(O)[C@]([H])([C@@]1([H])OC(=O)C1=CC=CC=C1)[C@@]([H])(OC(C)=O)[C@]1(C)C[C@]3(OC(C)=O)[C@@]([H])(C[C@@](C)(O)C[C@]3([H])OC(C)=O)[C@]1(C)[C@@]2([H])OC(C)=O

InChI Identifier

InChI=1S/C35H46O12/c1-18-14-34(42)26(27(18)46-29(40)23-12-10-9-11-13-23)28(44-20(3)37)32(7)17-35(47-22(5)39)24(33(32,8)30(34)45-21(4)38)15-31(6,41)16-25(35)43-19(2)36/h9-13,18,24-28,30,41-42H,14-17H2,1-8H3/t18-,24-,25-,26+,27-,28+,30+,31+,32-,33+,34+,35-/m0/s1

InChI Key

YOOFGOIZRALNAL-ZMHDZMPESA-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 Euphorbia peplus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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

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

8969725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10794417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane (NP0137653)

MOL for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

3D MOL for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

3D SDF for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

3D-SDF for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

PDB for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

3D PDB for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

SMILES for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

INCHI for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

Structure for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)

3D Structure for NP0137653 (5,8,9,14-Tetraacetoxy-3-benzoyloxy-10,15-dihydroxypepluane)