NP-MRD: Showing NP-Card for (+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+ (NP0035988)

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Record Information

Version

1.0

Created at

2021-06-20 19:16:54 UTC

Updated at

2021-06-30 00:07:23 UTC

NP-MRD ID

NP0035988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+

Provided By

JEOL Database JEOL Logo

Description

(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+ is found in Euphorbia micractina. It was first documented in 2011 (Tian, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121163D          

 66 70  0  0  0  0            999 V2000
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    0.9148   -0.0783    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -1.0261    2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -2.4914    2.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0991   -3.3048   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5428   -2.4858   -2.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121163D          

 66 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0035988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)\C(=C([H])/[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(O[C@]4([H])[C@@]1([H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(32-26)20-21(16(2)14-27(20,30)22(15)28)31-24(29)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,30H,11-12,14H2,1-5H3/b15-13-/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1

> <INCHI_KEY>
DUFROUYQIBXFJS-AQLNSSDGSA-N

> <FORMULA>
C27H34O5

> <MOLECULAR_WEIGHT>
438.564

> <EXACT_MASS>
438.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.67294456336471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl benzoate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.099538826666666

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.655393164126643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.824331030011007

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
121.482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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 22 53  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.971   1.374   1.722  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.915  -0.078   1.352  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.581  -1.026   2.249  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.582  -2.491   2.122  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.561  -3.336   1.594  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.813  -2.764   0.985  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.099  -3.305  -0.427  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.049  -2.901  -1.431  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.151  -3.796  -1.570  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.543  -2.486  -2.719  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.055  -1.445  -1.870  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.214  -0.761  -2.270  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.133   0.053  -3.567  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.984   0.964  -3.512  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.652   1.149  -4.682  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.375   0.646  -5.758  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.813   2.052  -4.479  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.887   2.949  -3.405  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.002   3.779  -3.264  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.039   3.722  -4.194  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.965   2.840  -5.271  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.853   2.008  -5.416  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.465   0.826  -3.508  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.540   2.059  -4.395  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.679   1.160  -2.012  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.677   0.286  -1.227  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.406   1.137  -0.845  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.356  -0.433  -0.034  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.258  -1.256  -0.200  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.285  -3.301   3.088  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.353  -4.524   3.708  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.291  -2.640   4.004  0.00  0.00           C+0
HETATM   33  H   UNK     0       0.015   1.868   1.525  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.757   1.893   1.162  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.201   1.506   2.785  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.337  -0.661   3.246  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.579  -2.880   1.915  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.305  -4.282   1.122  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.667  -3.041   1.615  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.777  -1.670   0.963  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.189  -4.397  -0.399  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.079  -2.927  -0.745  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.126  -4.845  -1.428  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.606  -3.720  -2.564  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.916  -3.542  -0.832  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.807  -0.777  -1.469  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.011  -1.501  -2.411  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.081  -0.613  -4.436  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.083   3.027  -2.680  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.059   4.476  -2.430  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.906   4.370  -4.083  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.772   2.799  -5.999  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.802   1.323  -6.261  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.267   0.140  -3.811  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.531   2.519  -4.327  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.804   2.817  -4.106  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.364   1.793  -5.442  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.508   2.225  -1.815  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.719   0.943  -1.742  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.907   1.351  -1.655  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.885  -4.250   4.625  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.072  -5.000   3.033  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.412  -5.266   3.960  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.775  -1.768   3.554  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.079  -3.352   4.272  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.802  -2.312   4.927  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2   28    3    1                                                  
CONECT    3    4    2   36                                                  
CONECT    4    3    5   30   37                                             
CONECT    5    6    4   30   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8   11    7    9   10                                             
CONECT    9    8   43   44   45                                             
CONECT   10   11    8                                                       
CONECT   11    8   10   12   46                                             
CONECT   12   26   13   11   47                                             
CONECT   13   14   23   12   48                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   22   18                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19   21   51                                                  
CONECT   21   20   22   52                                                  
CONECT   22   17   21   53                                                  
CONECT   23   24   25   13   54                                             
CONECT   24   23   55   56   57                                             
CONECT   25   26   23   58   59                                             
CONECT   26   28   12   27   25                                             
CONECT   27   26   60                                                       
CONECT   28   26    2   29                                                  
CONECT   29   28                                                            
CONECT   30   31   32    5    4                                             
CONECT   31   30   61   62   63                                             
CONECT   32   30   64   65   66                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
    0.9714    1.3743    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.0783    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2137   -0.7607   -2.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1334    0.0525   -3.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8873    2.9489   -3.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    3.7793   -3.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    3.7222   -4.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4646    0.8261   -3.5078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5396    2.0594   -4.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3562   -0.4327   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.2563   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -3.3015    3.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3531   -4.5237    3.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -2.6403    4.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2008    1.5056    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -0.6606    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -2.8799    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -4.2820    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7774   -1.6695    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -4.3975   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -2.9270   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -4.8452   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -3.7204   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -3.5415   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.7774   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -1.5009   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.6127   -4.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    3.0268   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    4.4756   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9055    4.3704   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    2.7991   -5.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    1.3234   -6.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    0.1395   -3.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.5186   -4.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    2.8169   -4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    1.7934   -5.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    2.2251   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    0.9433   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8852   -4.2498    4.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -5.0001    3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -5.2659    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.7681    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -3.3516    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.3118    4.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 28  1  0
 12 26  1  0
  8 11  1  0
  4  3  1  0
  6  7  1  0
  8  7  1  0
 26 27  1  1
 23 24  1  0
  5  6  1  0
 13 14  1  0
 26 25  1  0
 30 31  1  1
 25 23  1  0
 14 15  1  0
 23 13  1  0
 15 16  2  0
 13 12  1  0
 15 17  1  0
 28  2  1  0
 30 32  1  0
 28 29  2  0
 22 17  1  0
  2  3  2  0
 17 18  2  0
  2  1  1  0
 18 19  1  0
  5  4  1  0
 19 20  2  0
 30  5  1  0
 20 21  1  0
 21 22  2  0
  4 30  1  0
 11 10  1  0
 12 11  1  0
  8  9  1  6
  8 10  1  0
  3 36  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 12 47  1  6
 25 58  1  0
 25 59  1  0
 23 54  1  6
 13 48  1  6
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 37  1  6
  5 38  1  6
 11 46  1  1
 27 60  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 22 53  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-Hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0,.0,]hexadec-10-en-16-yl benzoic acid	Generator

Chemical Formula

C₂₇H₃₄O₅

Average Mass

438.5640 Da

Monoisotopic Mass

438.24062 Da

IUPAC Name

(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl benzoate

Traditional Name

(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=O)\C(=C([H])/[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(O[C@]4([H])[C@@]1([H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(32-26)20-21(16(2)14-27(20,30)22(15)28)31-24(29)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,30H,11-12,14H2,1-5H3/b15-13-/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1

InChI Key

DUFROUYQIBXFJS-AQLNSSDGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia micractina	JEOL database	Tian, Y., et al, J. Nat. Prod. 74, 1221 (2011)

Chemical Taxonomy

Classification

Not classified

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	3.8	ALOGPS
logP	5.1	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.48 m³·mol⁻¹	ChemAxon
Polarizability	48.67 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

76962708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian, Y., et al. (2011). Tian, Y., et al, J. Nat. Prod. 74, 1221 (2011). J. Nat. Prod..

Showing NP-Card for (+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+ (NP0035988)

MOL for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

3D MOL for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

3D SDF for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

3D-SDF for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

PDB for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

3D PDB for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

SMILES for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

INCHI for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

Structure for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)

3D Structure for NP0035988 ((+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15+)