NP-MRD: Showing NP-Card for 8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate (NP0157554)

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Record Information

Version

2.0

Created at

2022-09-02 14:57:57 UTC

Updated at

2022-09-02 14:57:57 UTC

NP-MRD ID

NP0157554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate

Description

8-(Acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]Tetradeca-5,10-dien-13-yl tetradecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate is found in Croton tiglium. Based on a literature review very few articles have been published on 8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]Tetradeca-5,10-dien-13-yl tetradecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216572D          

 44 47  0  0  0  0            999 V2000
   10.3007   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0152   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4441   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1586   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8731   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5875   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3020   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0165   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7310   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4454   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8744   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5888   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5888   -0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8399   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2889   -3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2252   -4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4870   -3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1115   -3.6185    0.0000 O   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
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 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 41 44  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
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 20 75  1  0
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 21 77  1  0
 22 78  1  0
 23 79  1  1
 35 88  1  1
 34 87  1  1
 33 86  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 27 80  1  0
 27 81  1  0
 27 82  1  0
 40 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
 37 89  1  1
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END


  Mrv1652309022216572D          

 44 47  0  0  0  0            999 V2000
   10.3007   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0152   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4441   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1586   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8731   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5875   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3020   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0165   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7310   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4454   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1599   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8744   -2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5888   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5888   -0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3033   -2.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0178   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9561   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5609   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3177    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5134    0.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3767   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7892   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6127   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4051   -0.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9929    0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7853    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7881   -0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3080   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0032   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9452   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7437   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6438   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8203   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1250   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4878   -1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6994   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5765   -2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3526   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8399   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2889   -3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2252   -4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4870   -3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1115   -3.6185    0.0000 O   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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC1CC(CO)=CC2C3(C(C4C=C(C)C(=O)C24OC(C)=O)C3(O)C(C)(C)O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-30(39)43-28-20-26(22-37)21-29-34(24(28)3)31(36(34,42)33(5,6)41)27-19-23(2)32(40)35(27,29)44-25(4)38/h19,21,24,27-29,31,37,41-42H,7-18,20,22H2,1-6H3

> <INCHI_KEY>
FDBCAHNKPADMIC-UHFFFAOYSA-N

> <FORMULA>
C36H56O8

> <MOLECULAR_WEIGHT>
616.836

> <EXACT_MASS>
616.397518763

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.31080611626881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0^{1,3}.0^{4,8}]tetradeca-5,10-dien-13-yl tetradecanoate

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.453138324333332

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.7201649322881

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.186263985288708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7312989782118207

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
169.66990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0^{1,3}.0^{4,8}]tetradeca-5,10-dien-13-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      19.228  -3.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.562  -3.167   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.895  -3.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.229  -3.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.563  -3.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.896  -3.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.230  -3.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.564  -3.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.897  -3.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.231  -3.167   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.565  -3.937   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.898  -3.167   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.232  -3.937   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.566  -3.167   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      36.566  -1.627   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      37.900  -3.937   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      39.233  -3.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.118  -1.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.247  -0.584   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.793   0.887   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      38.292   1.230   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      41.770  -0.814   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.540  -2.147   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.077  -2.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      43.690  -0.749   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      44.787   0.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.399   1.822   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      46.271  -0.078   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      45.375  -1.410   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      46.673  -0.581   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      46.564  -2.389   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.055  -2.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.002  -3.822   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.464  -3.730   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.167  -4.559   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.977  -3.581   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.506  -4.035   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.276  -5.558   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.725  -5.100   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      40.768  -6.307   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      41.606  -6.636   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.487  -8.171   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.109  -6.997   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      43.141  -6.754   0.000  0.00  0.00           O+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   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   29   34                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   24   35                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   23   37   39                                             
CONECT   37   36   17   38                                                  
CONECT   38   37                                                            
CONECT   39   36   35   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
8-(Acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0,.0,]tetradeca-5,10-dien-13-yl tetradecanoic acid	Generator

Chemical Formula

C₃₆H₅₆O₈

Average Mass

616.8360 Da

Monoisotopic Mass

616.39752 Da

IUPAC Name

8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0^{1,3}.0^{4,8}]tetradeca-5,10-dien-13-yl tetradecanoate

Traditional Name

8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0^{1,3}.0^{4,8}]tetradeca-5,10-dien-13-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC1CC(CO)=CC2C3(C(C4C=C(C)C(=O)C24OC(C)=O)C3(O)C(C)(C)O)C1C

InChI Identifier

InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-30(39)43-28-20-26(22-37)21-29-34(24(28)3)31(36(34,42)33(5,6)41)27-19-23(2)32(40)35(27,29)44-25(4)38/h19,21,24,27-29,31,37,41-42H,7-18,20,22H2,1-6H3

InChI Key

FDBCAHNKPADMIC-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
Croton tiglium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclopropanol
Carboxylic acid ester
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	5.44	ALOGPS
logP	5.45	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	169.67 m³·mol⁻¹	ChemAxon
Polarizability	72.31 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

163005615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate (NP0157554)

MOL for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

3D MOL for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

3D SDF for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

3D-SDF for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

PDB for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

3D PDB for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

SMILES for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

INCHI for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

Structure for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)

3D Structure for NP0157554 (8-(acetyloxy)-2-hydroxy-11-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-6,14-dimethyl-7-oxotetracyclo[7.5.0.0¹,³.0⁴,⁸]tetradeca-5,10-dien-13-yl tetradecanoate)