NP-MRD: Showing NP-Card for (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+ (NP0035993)

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Record Information

Version

2.0

Created at

2021-06-20 19:17:08 UTC

Updated at

2021-06-30 00:07:24 UTC

NP-MRD ID

NP0035993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+

Provided By

JEOL Database JEOL Logo

Description

(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+ is found in Euphorbia micractina. (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+ was first documented in 2011 (Tian, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121173D          

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M  END


  Mrv1652306202121173D          

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   -2.4330    1.7544    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2774    0.1240    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9433    1.0066    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 10 20  1  0  0  0  0
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  2  3  2  0  0  0  0
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  7  8  1  0  0  0  0
 26 27  1  0  0  0  0
  5  6  1  0  0  0  0
 10  9  1  0  0  0  0
 29 30  1  1  0  0  0
  9  7  1  0  0  0  0
 29 31  1  0  0  0  0
  7  5  1  0  0  0  0
 11 12  1  0  0  0  0
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  5  4  1  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(\C([H])=C(/C(=O)[C@@]2(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13-,17-14-/t18-,20-,21+,22-,23-,27+/m0/s1

> <INCHI_KEY>
JQVANXRIXMMSKB-ARUDBKFQSA-N

> <FORMULA>
C27H34O4

> <MOLECULAR_WEIGHT>
422.565

> <EXACT_MASS>
422.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.647190285174766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-1-yl benzoate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.739241184000002

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.529873717841141

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0044332358162844

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
123.08229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -0.962   4.653  -0.982  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.446   3.228  -1.040  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.612   2.604  -2.224  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.055   1.170  -2.434  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.748   0.882  -3.792  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.163   1.555  -4.899  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.625  -0.639  -3.936  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.890  -1.171  -5.337  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.201  -0.938  -3.455  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.951   0.062  -2.299  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.401   0.581  -2.262  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.944   1.229  -3.313  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.417   1.396  -4.401  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.305   1.727  -2.974  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.039   2.378  -3.974  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.319   2.866  -3.704  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.872   2.708  -2.434  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.147   2.063  -1.432  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.867   1.573  -1.698  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.145  -0.727  -0.968  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.260  -0.991  -0.511  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.069  -1.273  -0.269  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.976  -2.157  -1.074  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.278  -1.047   1.042  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.544  -0.347   2.038  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.831   1.135   2.107  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.469   2.106   1.021  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.733   2.588   0.297  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.185   0.534   3.059  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.222   0.379   4.505  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.643   0.896   2.892  0.00  0.00           C+0
HETATM   32  H   UNK     0      -1.703   5.286  -0.483  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.020   4.714  -0.427  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.786   5.072  -1.979  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.389   3.162  -3.134  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.849   0.969  -1.705  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.801   1.182  -3.761  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.187   1.457  -4.862  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.332  -1.114  -3.242  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.174  -0.779  -6.066  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.814  -2.263  -5.351  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.897  -0.897  -5.668  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.476  -0.828  -4.266  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.135  -1.984  -3.135  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.616   2.510  -4.969  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.883   3.371  -4.485  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.868   3.090  -2.225  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.579   1.945  -0.441  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.321   1.080  -0.899  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.399  -2.949  -1.563  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.726  -2.651  -0.446  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.517  -1.597  -1.840  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.160  -1.521   1.474  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.348  -0.982   2.409  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.776   1.425   2.564  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.236   1.664   0.312  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.035   2.971   1.470  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.267   3.307   0.934  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.433   1.754   0.187  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.044   1.311   5.053  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.361  -0.417   4.980  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.282   0.127   4.610  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.277   0.124   3.340  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.855   1.845   3.397  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.943   1.007   1.846  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3   28    1                                                  
CONECT    3    4    2   35                                                  
CONECT    4    3   10    5   36                                             
CONECT    5    6    7    4   37                                             
CONECT    6    5   38                                                       
CONECT    7    8    9    5   39                                             
CONECT    8    7   40   41   42                                             
CONECT    9   10    7   43   44                                             
CONECT   10   20    4   11    9                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   19   15                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   17   46                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19   48                                                  
CONECT   19   14   18   49                                                  
CONECT   20   10   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   24   23                                                  
CONECT   23   22   50   51   52                                             
CONECT   24   25   22   53                                                  
CONECT   25   24   26   29   54                                             
CONECT   26   27   25   29   55                                             
CONECT   27   28   26   56   57                                             
CONECT   28   27    2   58   59                                             
CONECT   29   30   31   26   25                                             
CONECT   30   29   60   61   62                                             
CONECT   31   29   63   64   65                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
   -0.9617    4.6534   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    3.2284   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    2.6043   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    1.1697   -2.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7475    0.8816   -3.7918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1628    1.5553   -4.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249   -0.6393   -3.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8901   -1.1705   -5.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -0.9381   -3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    0.0620   -2.2992 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4008    0.5808   -2.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    1.2294   -3.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    1.3962   -4.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    1.7268   -2.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    2.3779   -3.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    2.8658   -3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    2.7078   -2.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    2.0634   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.5733   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -0.7273   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -0.9906   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -1.2726   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -2.1571   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.0470    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -0.3467    2.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8307    1.1346    2.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4687    2.1058    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.5885    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    0.5341    3.0589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2217    0.3794    4.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.8964    2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    5.2862   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    4.7141   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    5.0722   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    3.1621   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    0.9687   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    1.1821   -3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.4571   -4.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.1141   -3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -0.7790   -6.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.2629   -5.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -0.8966   -5.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -0.8277   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.9840   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    2.5104   -4.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    3.3709   -4.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    3.0901   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    1.9452   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    1.0798   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -2.9488   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -2.6508   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -1.5970   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -1.5210    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.9820    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    1.4246    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    1.6640    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    2.9707    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    3.3065    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    1.7544    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    1.3110    5.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -0.4174    4.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    0.1269    4.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.1240    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    1.8449    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.0066    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 10 20  1  0
  4 10  1  0
  2  3  2  0
 25 24  1  0
 27 28  1  0
  2 28  1  0
 10 11  1  6
  7  8  1  0
 26 27  1  0
  5  6  1  0
 10  9  1  0
 29 30  1  1
  9  7  1  0
 29 31  1  0
  7  5  1  0
 11 12  1  0
 12 14  1  0
  5  4  1  0
 12 13  2  0
 20 22  1  0
 20 21  2  0
 19 14  1  0
 22 24  2  0
 14 15  2  0
 22 23  1  0
 15 16  1  0
 26 25  1  0
 16 17  2  0
 29 26  1  0
 17 18  1  0
 18 19  2  0
 25 29  1  0
  2  1  1  0
 24 53  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
  4 36  1  1
  9 43  1  0
  9 44  1  0
  7 39  1  1
  5 37  1  1
 23 50  1  0
 23 51  1  0
 23 52  1  0
 25 54  1  1
 26 55  1  1
  3 35  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  6 38  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 19 49  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-Hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0,]pentadeca-3,10-dien-1-yl benzoic acid	Generator

Chemical Formula

C₂₇H₃₄O₄

Average Mass

422.5650 Da

Monoisotopic Mass

422.24571 Da

IUPAC Name

(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-1-yl benzoate

Traditional Name

(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-1-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(\C([H])=C(/C(=O)[C@@]2(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13-,17-14-/t18-,20-,21+,22-,23-,27+/m0/s1

InChI Key

JQVANXRIXMMSKB-ARUDBKFQSA-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	4.5	ALOGPS
logP	5.74	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	123.08 m³·mol⁻¹	ChemAxon
Polarizability	47.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

76962713

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 (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+ (NP0035993)

MOL for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

3D MOL for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

3D SDF for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

3D-SDF for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

PDB for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

3D PDB for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

SMILES for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

INCHI for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

Structure for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)

3D Structure for NP0035993 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-o+)