NP-MRD: Showing NP-Card for gukulenin F (NP0043649)

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Record Information

Version

1.0

Created at

2021-06-21 00:59:46 UTC

Updated at

2021-06-30 00:19:27 UTC

NP-MRD ID

NP0043649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gukulenin F

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2419840 belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. gukulenin F is found in Phorbas gukhulensis. It was first documented in 2013 (Jeon, J. -E., et al.). Based on a literature review very few articles have been published on CHEMBL2419840.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102593D          

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M  END
> <DATABASE_ID>
NP0043649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C(\[H])C1=C2C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H54O10/c1-19(2)26-10-12-41(8,32(18-43)52-23(7)44)35(26)28-14-24(15-30(46)37(48)21(28)5)29(45)16-25-17-31(47)38(49)22(6)33-34(25)39(50)40(51)42(9)13-11-27(20(3)4)36(33)42/h14-20,26-27,32,35-36,39-40,45,50-51H,10-13H2,1-9H3,(H,46,48)(H,47,49)/b29-16-/t26-,27-,32+,35-,36-,39-,40+,41+,42-/m1/s1

> <INCHI_KEY>
FLYKZSCSEAHSJD-WUQBFVGZSA-N

> <FORMULA>
C42H54O10

> <MOLECULAR_WEIGHT>
718.884

> <EXACT_MASS>
718.371697939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.71583893402837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1R,2R,3R)-2-{6-[(Z)-2-[(1R,3aR,4R,5R,10bR)-4,5,8-trihydroxy-3a,10-dimethyl-9-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,9H,10bH-cyclohepta[e]inden-6-yl]-1-hydroxyethenyl]-4-hydroxy-2-methyl-3-oxocyclohepta-1,4,6-trien-1-yl}-1-methyl-3-(propan-2-yl)cyclopentyl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.289896360000002

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.342497541933627

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.262474488909268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1113917759639724

> <JCHEM_POLAR_SURFACE_AREA>
178.66

> <JCHEM_REFRACTIVITY>
202.86300000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1R,2R,3R)-2-{6-[(Z)-2-[(1R,3aR,4R,5R,10bR)-4,5,8-trihydroxy-1-isopropyl-3a,10-dimethyl-9-oxo-1H,2H,3H,4H,5H,10bH-cyclohepta[e]inden-6-yl]-1-hydroxyethenyl]-4-hydroxy-2-methyl-3-oxocyclohepta-1,4,6-trien-1-yl}-3-isopropyl-1-methylcyclopentyl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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   -3.8384   -3.3015   -4.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -4.5253   -6.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -5.8973   -5.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -4.7968   -5.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
 49 51  1  0
 51 17  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 51 52  1  0
 17 16  1  0
 12 13  1  0
 12 16  1  0
 41 45  1  0
 31 32  1  0
 33 34  1  0
 32 23  2  0
 16  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 23 22  1  0
  8  5  1  0
 22 20  2  0
 49 50  2  0
 37 35  1  0
 47 48  1  0
 41 42  1  0
 37 38  1  1
 31 29  2  0
 41 93  1  1
 42 43  1  0
 45101  1  1
 45 31  1  0
 29 30  1  0
 42 44  1  0
 35 36  1  0
 23 24  1  0
 20 21  1  0
 27 28  2  0
 13 14  1  0
 33 35  1  0
 25 26  1  0
 13 15  1  0
 29 27  1  0
 12 65  1  6
 20 19  1  0
  8  9  1  6
 45 37  1  0
  5  6  1  0
 19 46  1  0
  6  7  2  0
 24 25  2  0
  5  4  1  0
 46 47  2  0
 16 73  1  6
 27 25  1  0
  4  2  1  0
 19 18  2  0
  2  3  2  0
 33 32  1  0
  2  1  1  0
 47 49  1  0
  6 57  1  0
 18 17  1  0
  5 56  1  1
 35 84  1  1
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 24 77  1  0
 33 82  1  6
 22 76  1  0
 34 83  1  0
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 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 26 78  1  0
 46102  1  0
 18 74  1  0
 13 66  1  1
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 48103  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 36 85  1  0
 21 75  1  0
 14 67  1  0
 14 68  1  0
 14 69  1  0
 52104  1  0
 52105  1  0
 52106  1  0
 15 70  1  0
 15 71  1  0
 15 72  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
  1 53  1  0
  1 54  1  0
  1 55  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      -0.923  -4.823   0.823  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.121  -5.714   0.225  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.336  -6.866   0.570  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.790  -5.059  -0.759  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.855  -5.779  -1.406  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.256  -6.803  -2.373  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.682  -7.047  -3.499  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.865  -4.784  -2.058  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.119  -5.590  -2.519  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.366  -3.739  -1.028  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.831  -2.517  -1.828  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.398  -2.734  -3.291  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.071  -1.435  -4.068  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.756  -1.720  -5.540  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.237  -0.439  -4.003  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.327  -3.881  -3.244  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.815  -3.449  -3.208  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.455  -2.520  -2.288  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.637  -1.788  -1.976  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.450  -0.810  -0.885  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.490   0.162  -1.166  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.120  -0.878   0.284  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.982   0.063   1.417  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.015  -0.386   2.245  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.374   0.090   3.423  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.349  -0.550   4.167  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.323   1.267   4.045  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.429   1.247   5.259  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.804   2.485   3.279  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.431   3.764   3.996  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.517   2.378   2.125  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.722   1.225   1.396  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.914   1.290   0.376  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.595   0.021   0.266  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.039   2.238   0.822  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.112   2.151  -0.134  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.552   3.669   0.983  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.559   4.423   1.890  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.432   4.426  -0.355  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.311   5.417  -0.111  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.239   4.578   0.604  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.279   3.800  -0.353  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.064   3.495   0.332  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.047   4.548  -1.654  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.120   3.717   1.603  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.857  -1.782  -2.543  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.336  -2.601  -3.475  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.643  -2.461  -3.923  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.573  -3.814  -3.971  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.288  -4.748  -4.297  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.055  -3.986  -4.103  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.280  -4.852  -5.300  0.00  0.00           C+0
HETATM   53  H   UNK     0      -0.445  -3.961   1.295  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.479  -5.376   1.585  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.623  -4.500   0.048  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.395  -6.353  -0.640  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.419  -7.398  -1.970  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.442  -6.289  -1.738  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.978  -4.946  -2.730  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.927  -6.168  -3.426  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.578  -3.434  -0.331  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.179  -4.130  -0.405  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.404  -1.604  -1.397  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.921  -2.414  -1.769  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.274  -3.159  -3.804  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.204  -0.938  -3.623  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.576  -0.787  -6.086  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.585  -2.241  -6.030  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.859  -2.333  -5.652  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.011   0.462  -4.584  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.433  -0.118  -2.975  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.157  -0.877  -4.404  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.497  -4.452  -4.157  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.284  -2.239  -1.642  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.568   0.739  -0.388  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.835  -1.684   0.450  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.507  -1.307   1.968  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.254  -0.194   5.076  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.519   3.645   4.530  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.277   4.607   3.319  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.201   4.027   4.729  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.553   1.540  -0.628  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.403   0.223  -0.250  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.449   1.857   1.767  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.873   2.634   0.235  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.561   4.443   1.448  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.258   5.463   2.058  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.636   3.943   2.872  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.155   3.755  -1.176  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.359   4.931  -0.644  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.984   5.911  -1.026  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.654   6.217   0.557  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.621   5.274   1.185  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.736   2.854  -0.650  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.732   2.955  -0.348  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.571   4.418   0.631  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.953   2.873   1.219  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.412   5.561  -1.452  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.830   4.611  -2.307  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.819   4.022  -2.227  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.249   4.367   2.480  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.570  -1.030  -2.198  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.838  -3.301  -4.389  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.312  -4.525  -6.164  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.027  -5.897  -5.103  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.316  -4.797  -5.632  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    8    6    4   56                                             
CONECT    6    5    7   57                                                  
CONECT    7    6                                                            
CONECT    8   16   10    5    9                                             
CONECT    9    8   58   59   60                                             
CONECT   10    8   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   13   16   11   65                                             
CONECT   13   12   14   15   66                                             
CONECT   14   13   67   68   69                                             
CONECT   15   13   70   71   72                                             
CONECT   16   17   12    8   73                                             
CONECT   17   51   16   18                                                  
CONECT   18   19   17   74                                                  
CONECT   19   20   46   18                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20   75                                                       
CONECT   22   23   20   76                                                  
CONECT   23   32   22   24                                                  
CONECT   24   23   25   77                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   78                                                       
CONECT   27   28   29   25                                                  
CONECT   28   27                                                            
CONECT   29   31   30   27                                                  
CONECT   30   29   79   80   81                                             
CONECT   31   32   29   45                                                  
CONECT   32   31   23   33                                                  
CONECT   33   34   35   32   82                                             
CONECT   34   33   83                                                       
CONECT   35   37   36   33   84                                             
CONECT   36   35   85                                                       
CONECT   37   39   35   38   45                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   40   89   90                                             
CONECT   40   39   41   91   92                                             
CONECT   41   40   45   42   93                                             
CONECT   42   41   43   44   94                                             
CONECT   43   42   95   96   97                                             
CONECT   44   42   98   99  100                                             
CONECT   45   41  101   31   37                                             
CONECT   46   19   47  102                                                  
CONECT   47   48   46   49                                                  
CONECT   48   47  103                                                       
CONECT   49   51   50   47                                                  
CONECT   50   49                                                            
CONECT   51   49   17   52                                                  
CONECT   52   51  104  105  106                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   48                                                            
CONECT  104   52                                                            
CONECT  105   52                                                            
CONECT  106   52                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  220    0
END

RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -0.9229   -4.8227    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -5.7142    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -6.8664    0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -5.0591   -0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -5.7789   -1.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2565   -6.8031   -2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -7.0468   -3.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -4.7839   -2.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1186   -5.5902   -2.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -3.7391   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -2.5166   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -2.7339   -3.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0712   -1.4354   -4.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7556   -1.7201   -5.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373   -0.4386   -4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -3.8805   -3.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8145   -3.4489   -3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -2.5204   -2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -1.7878   -1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.8095   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.1618   -1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -0.8775    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    0.0631    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.3857    2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.0902    3.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.5502    4.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    1.2668    4.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₄O₁₀

Average Mass

718.8840 Da

Monoisotopic Mass

718.37170 Da

IUPAC Name

(1R)-1-[(1R,2R,3R)-2-{6-[(Z)-2-[(1R,3aR,4R,5R,10bR)-4,5,8-trihydroxy-3a,10-dimethyl-9-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,9H,10bH-cyclohepta[e]inden-6-yl]-1-hydroxyethenyl]-4-hydroxy-2-methyl-3-oxocyclohepta-1,4,6-trien-1-yl}-1-methyl-3-(propan-2-yl)cyclopentyl]-2-oxoethyl acetate

Traditional Name

(1R)-1-[(1R,2R,3R)-2-{6-[(Z)-2-[(1R,3aR,4R,5R,10bR)-4,5,8-trihydroxy-1-isopropyl-3a,10-dimethyl-9-oxo-1H,2H,3H,4H,5H,10bH-cyclohepta[e]inden-6-yl]-1-hydroxyethenyl]-4-hydroxy-2-methyl-3-oxocyclohepta-1,4,6-trien-1-yl}-3-isopropyl-1-methylcyclopentyl]-2-oxoethyl acetate

CAS Registry Number

Not Available

SMILES

[H]O\C(=C(\[H])C1=C2C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C(=C(C(=O)C(O[H])=C1[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H54O10/c1-19(2)26-10-12-41(8,32(18-43)52-23(7)44)35(26)28-14-24(15-30(46)37(48)21(28)5)29(45)16-25-17-31(47)38(49)22(6)33-34(25)39(50)40(51)42(9)13-11-27(20(3)4)36(33)42/h14-20,26-27,32,35-36,39-40,45,50-51H,10-13H2,1-9H3,(H,46,48)(H,47,49)/b29-16-/t26-,27-,32+,35-,36-,39-,40+,41+,42-/m1/s1

InChI Key

FLYKZSCSEAHSJD-WUQBFVGZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phorbas gukhulensis	JEOL database	Jeon, J. -E., et al, J. Nat. Prod. 76, 1679 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Aromatic monoterpenoid
11-noriridane monoterpenoid
Tropolone
Tropone
Alpha-acyloxy aldehyde
1,2-diol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Enol
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aldehyde
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.91	ALOGPS
logP	4.29	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	202.86 m³·mol⁻¹	ChemAxon
Polarizability	77.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

29784946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73356790

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jeon, J. -E., et al. (2013). Jeon, J. -E., et al, J. Nat. Prod. 76, 1679 (2013). J. Nat. Prod..

Showing NP-Card for gukulenin F (NP0043649)

MOL for NP0043649 (gukulenin F)

3D MOL for NP0043649 (gukulenin F)

3D SDF for NP0043649 (gukulenin F)

3D-SDF for NP0043649 (gukulenin F)

PDB for NP0043649 (gukulenin F)

3D PDB for NP0043649 (gukulenin F)

SMILES for NP0043649 (gukulenin F)

INCHI for NP0043649 (gukulenin F)

Structure for NP0043649 (gukulenin F)

3D Structure for NP0043649 (gukulenin F)