NP-MRD: Showing NP-Card for agallochaexcoerin E (NP0042293)

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Record Information

Version

2.0

Created at

2021-06-20 23:59:25 UTC

Updated at

2021-06-30 00:17:17 UTC

NP-MRD ID

NP0042293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

agallochaexcoerin E

Provided By

JEOL Database JEOL Logo

Description

Agallochaexcoerin E belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. agallochaexcoerin E is found in Excoecaria agallocha. agallochaexcoerin E was first documented in 2013 (Ponnapalli, M. G., et al.). Based on a literature review very few articles have been published on Agallochaexcoerin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101593D          

 52 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101593D          

 52 54  0  0  0  0            999 V2000
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   -2.4323    1.1020    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.0729   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.4084   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -2.8138   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.3285   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -2.6719   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    0.3948   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    2.5545   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 20 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 17  1  0  0  0  0
 11 12  1  0  0  0  0
  8  6  1  0  0  0  0
  9 23  1  0  0  0  0
 23  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21 12  1  0  0  0  0
  6  7  2  0  0  0  0
 21  8  1  0  0  0  0
 17 18  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
 11 10  1  0  0  0  0
 13 15  1  1  0  0  0
 12 37  1  1  0  0  0
 23 24  1  0  0  0  0
 13 16  1  0  0  0  0
  3  2  1  6  0  0  0
 13 14  1  0  0  0  0
  2  1  2  3  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 23 51  1  1  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 24 52  1  0  0  0  0
  2 27  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C(=O)C([H])([H])[C@]1(C([H])=C([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-6-19(4)11-13(21)16-12(17(19)23)7-8-14-18(2,3)24-15(22)9-10-20(14,16)5/h6,14,17,23H,1,7-11H2,2-5H3/t14-,17+,19-,20-/m1/s1

> <INCHI_KEY>
NIMXJYFXUBSDPY-IXMYUCAJSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.918505631912396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5aS,8R,9S,11bR)-9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-1H,2H,3H,5H,5aH,6H,7H,8H,9H,10H,11H,11bH-naphtho[2,1-c]oxepine-3,11-dione

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.6489630393333337

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.54660158617879

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.02014349886462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.22738478164976

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
92.26609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,8R,9S,11bR)-9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-1H,2H,5aH,6H,7H,8H,10H-naphtho[2,1-c]oxepine-3,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.1598    1.9196   -5.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    1.0701   -4.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.3399   -3.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6359   -1.1711   -3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    0.6671   -3.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -0.0000   -2.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.3434   -3.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.1928   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.1506   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.0171    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.9246    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -0.6059    1.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2169   -1.3454    2.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6768   -2.7463    2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.5317    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -1.6167    1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.7584    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -0.9883    1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.4560    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    0.1078   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.7311   -0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0389   -2.2116   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.7215   -2.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5131    2.1342   -1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    2.3655   -5.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    2.1934   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.8568   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -1.4496   -4.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -1.8075   -3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.4365   -3.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.7451   -3.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.3262   -4.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.0118    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -0.3622    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -1.9583    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -0.8263    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    0.4676    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -3.3907    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -2.7084    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -3.2582    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.0313    4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -0.3916    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.4564    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    1.0467    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.1020    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.0729   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.4084   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -2.8138   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.3285   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -2.6719   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    0.3948   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    2.5545   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 10  9  1  0
 20 19  1  0
 16 17  1  0
 19 17  1  0
 11 12  1  0
  8  6  1  0
  9 23  1  0
 23  3  1  0
  3  5  1  0
  5  6  1  0
 21 12  1  0
  6  7  2  0
 21  8  1  0
 17 18  2  0
 21 20  1  0
 21 22  1  6
 12 13  1  0
  3  4  1  0
 11 10  1  0
 13 15  1  1
 12 37  1  1
 23 24  1  0
 13 16  1  0
  3  2  1  6
 13 14  1  0
  2  1  2  3
 10 33  1  0
 10 34  1  0
 20 46  1  0
 20 47  1  0
 19 44  1  0
 19 45  1  0
 11 35  1  0
 11 36  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 23 51  1  1
  5 31  1  0
  5 32  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 24 52  1  0
  2 27  1  0
  1 25  1  0
  1 26  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.160   1.920  -5.400  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.398   1.070  -4.391  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.371   0.340  -3.515  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.636  -1.171  -3.728  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.915   0.667  -3.869  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.072   0.000  -2.934  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.171  -0.343  -3.368  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.288  -0.193  -1.475  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.151  -1.093  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.011   0.017   0.329  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.153  -0.925   1.159  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.345  -0.606   1.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.217  -1.345   2.086  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.677  -2.746   2.451  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.252  -0.532   3.396  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.596  -1.617   1.709  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.490  -0.758   1.189  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.694  -0.988   1.245  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.948   0.456   0.511  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.113   0.108  -0.716  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.804  -0.731  -0.504  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.039  -2.212  -0.893  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.585   0.722  -2.025  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.513   2.134  -1.822  0.00  0.00           O+0
HETATM   25  H   UNK     0       3.984   2.365  -5.951  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.159   2.193  -5.720  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.444   0.857  -4.161  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.497  -1.450  -4.780  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.971  -1.808  -3.136  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.663  -1.437  -3.450  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.716   1.745  -3.828  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.690   0.326  -4.888  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.027   1.012   0.792  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.040  -0.362   0.353  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.363  -1.958   0.859  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.463  -0.826   2.207  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.408   0.468   1.235  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.600  -3.391   1.571  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.301  -2.708   2.941  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.365  -3.258   3.136  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.874  -1.031   4.149  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.251  -0.392   3.816  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.697   0.456   3.246  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.811   1.047   0.174  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.432   1.102   1.224  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.861   1.073  -1.176  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.766  -0.408  -1.432  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.138  -2.814  -0.735  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.311  -2.329  -1.947  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.853  -2.672  -0.330  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.585   0.395  -1.714  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.128   2.555  -2.448  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    3    1   27                                                  
CONECT    3   23    5    4    2                                             
CONECT    4    3   28   29   30                                             
CONECT    5    3    6   31   32                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   21                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   33   34                                             
CONECT   11   12   10   35   36                                             
CONECT   12   11   21   13   37                                             
CONECT   13   12   15   16   14                                             
CONECT   14   13   38   39   40                                             
CONECT   15   13   41   42   43                                             
CONECT   16   17   13                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17   44   45                                             
CONECT   20   19   21   46   47                                             
CONECT   21   12    8   20   22                                             
CONECT   22   21   48   49   50                                             
CONECT   23    9    3   24   51                                             
CONECT   24   23   52                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    3.1598    1.9196   -5.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    1.0701   -4.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.3399   -3.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6359   -1.1711   -3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    0.6671   -3.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -0.0000   -2.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.3434   -3.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.1928   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.1506   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.0171    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.9246    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -0.6059    1.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2169   -1.3454    2.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6768   -2.7463    2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.5317    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -1.6167    1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.7584    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -0.9883    1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.4560    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    0.1078   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.7311   -0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0389   -2.2116   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.7215   -2.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5131    2.1342   -1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    2.3655   -5.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    2.1934   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.8568   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -1.4496   -4.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -1.8075   -3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.4365   -3.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.7451   -3.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.3262   -4.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.0118    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -0.3622    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -1.9583    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -0.8263    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    0.4676    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -3.3907    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -2.7084    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -3.2582    3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.0313    4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -0.3916    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.4564    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    1.0467    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.1020    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.0729   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.4084   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -2.8138   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.3285   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -2.6719   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    0.3948   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    2.5545   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 10  9  1  0
 20 19  1  0
 16 17  1  0
 19 17  1  0
 11 12  1  0
  8  6  1  0
  9 23  1  0
 23  3  1  0
  3  5  1  0
  5  6  1  0
 21 12  1  0
  6  7  2  0
 21  8  1  0
 17 18  2  0
 21 20  1  0
 21 22  1  6
 12 13  1  0
  3  4  1  0
 11 10  1  0
 13 15  1  1
 12 37  1  1
 23 24  1  0
 13 16  1  0
  3  2  1  6
 13 14  1  0
  2  1  2  3
 10 33  1  0
 10 34  1  0
 20 46  1  0
 20 47  1  0
 19 44  1  0
 19 45  1  0
 11 35  1  0
 11 36  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 23 51  1  1
  5 31  1  0
  5 32  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 24 52  1  0
  2 27  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

(5aS,8R,9S,11bR)-9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-1H,2H,3H,5H,5aH,6H,7H,8H,9H,10H,11H,11bH-naphtho[2,1-c]oxepine-3,11-dione

Traditional Name

(5aS,8R,9S,11bR)-9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-1H,2H,5aH,6H,7H,8H,10H-naphtho[2,1-c]oxepine-3,11-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C(C(=O)C([H])([H])[C@]1(C([H])=C([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C20H28O4/c1-6-19(4)11-13(21)16-12(17(19)23)7-8-14-18(2,3)24-15(22)9-10-20(14,16)5/h6,14,17,23H,1,7-11H2,2-5H3/t14-,17+,19-,20-/m1/s1

InChI Key

NIMXJYFXUBSDPY-IXMYUCAJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Excoecaria agallocha	JEOL database	Ponnapalli, M. G., et al, Tetrahedron Lett. 54, 2942 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Cyclohexenone
Oxepane
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.89	ALOGPS
logP	2.65	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	-3.2	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	1	ChemAxon
Refractivity	92.27 m³·mol⁻¹	ChemAxon
Polarizability	36.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

29215686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102202050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ponnapalli, M. G., et al. (2013). Ponnapalli, M. G., et al, Tetrahedron Lett. 54, 2942 (2013). Tetrahedron Lett.

Showing NP-Card for agallochaexcoerin E (NP0042293)

MOL for NP0042293 (agallochaexcoerin E)

3D MOL for NP0042293 (agallochaexcoerin E)

3D SDF for NP0042293 (agallochaexcoerin E)

3D-SDF for NP0042293 (agallochaexcoerin E)

PDB for NP0042293 (agallochaexcoerin E)

3D PDB for NP0042293 (agallochaexcoerin E)

SMILES for NP0042293 (agallochaexcoerin E)

INCHI for NP0042293 (agallochaexcoerin E)

Structure for NP0042293 (agallochaexcoerin E)

3D Structure for NP0042293 (agallochaexcoerin E)