NP-MRD: Showing NP-Card for Junceol A (NP0025877)

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Record Information

Version

2.0

Created at

2021-06-19 17:53:17 UTC

Updated at

2021-06-29 23:51:05 UTC

NP-MRD ID

NP0025877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Junceol A

Provided By

JEOL Database JEOL Logo

Description

Junceol A is found in Virgularia juncea. Junceol A was first documented in 2001 (PMID: 11575967). Based on a literature review very few articles have been published on Junceol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119533D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119533D          

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 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 16 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C2=C([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3/c1-11-6-7-15(19)17(5)9-8-13(10-14(11)17)16(3,4)20-12(2)18/h10-11,13,15,19H,6-9H2,1-5H3/t11-,13+,15+,17+/m0/s1

> <INCHI_KEY>
FORUHHDUOITCNL-BYMSMCERSA-N

> <FORMULA>
C17H28O3

> <MOLECULAR_WEIGHT>
280.408

> <EXACT_MASS>
280.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37462245376602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
2.6841085909999993

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.66051527462136

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7602903752990667

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
80.101

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -4.0496    2.5392    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.1662    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546    0.2210    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.1535    2.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -0.0646    2.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3498    0.3312    3.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.1689    3.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.4987    0.9411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0761    0.5785    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.3825   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    1.5740   -0.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9382    2.1052   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    1.2772   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -0.0428   -2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.2055   -1.9659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9963   -2.4176   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.0192   -0.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8177   -1.2502    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -2.1010   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.8602    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    3.2579    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    2.8149    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    2.5456    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.6621    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    1.1810    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -0.4946    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -1.5939    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.7696    3.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.9932    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.6195    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.5882    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    2.4019   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.4388    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    3.0716   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    2.2602    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.2435   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.0943   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.0020   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -0.2164   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -1.2953   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -2.5179   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -2.3107    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.9258    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.7127    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -3.1018   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -2.1136   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -2.6621    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -1.9424    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 13 11  1  0
 11 10  1  0
 17 15  1  0
 17 19  1  0
 10  9  2  0
 15 16  1  0
  9  8  1  0
  8  5  1  0
  8 20  1  0
  5  6  1  0
 20 19  1  0
  5  7  1  0
 17 10  1  0
  5  4  1  6
 17 18  1  1
  4  2  1  0
 14 13  1  0
  2  1  1  0
 11 12  1  0
  2  3  2  0
 14 38  1  0
 14 39  1  0
 13 36  1  0
 13 37  1  0
 11 32  1  6
 15 40  1  6
  9 31  1  0
  8 30  1  6
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 16 41  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.050   2.539   1.583  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.451   1.166   1.536  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.955   0.221   0.949  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.287   1.153   2.236  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.483  -0.065   2.346  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.350   0.331   3.315  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.312  -1.169   3.028  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.928  -0.499   0.941  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.076   0.579   0.292  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.101   0.383  -0.337  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.839   1.574  -0.936  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.938   2.105  -0.012  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.368   1.277  -2.346  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.122  -0.043  -2.437  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.247  -1.206  -1.966  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.996  -2.418  -2.069  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.700  -1.019  -0.517  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.818  -1.250   0.529  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.600  -2.101  -0.294  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.208  -1.860   0.979  0.00  0.00           C+0
HETATM   21  H   UNK     0      -3.364   3.258   1.127  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.264   2.815   2.619  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.987   2.546   1.020  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.766   0.662   4.275  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.228   1.181   2.935  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.338  -0.495   3.516  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.058  -1.594   2.350  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.858  -0.770   3.890  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.680  -1.993   3.376  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.780  -0.620   0.261  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.481   1.588   0.350  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.124   2.402  -1.052  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.801   1.439   0.045  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.303   3.072  -0.378  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.560   2.260   1.004  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.520   1.244  -3.043  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.014   2.094  -2.688  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.056  -0.002  -1.865  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.430  -0.216  -3.476  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.401  -1.295  -2.662  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.262  -2.518  -3.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.087  -2.311   0.597  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.513  -0.926   1.530  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.736  -0.713   0.282  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.049  -3.102  -0.252  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.095  -2.114  -1.144  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.949  -2.662   1.080  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.452  -1.942   1.849  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    8    6    7    4                                             
CONECT    6    5   24   25   26                                             
CONECT    7    5   27   28   29                                             
CONECT    8    9    5   20   30                                             
CONECT    9   10    8   31                                                  
CONECT   10   11    9   17                                                  
CONECT   11   13   10   12   32                                             
CONECT   12   11   33   34   35                                             
CONECT   13   11   14   36   37                                             
CONECT   14   15   13   38   39                                             
CONECT   15   14   17   16   40                                             
CONECT   16   15   41                                                       
CONECT   17   15   19   10   18                                             
CONECT   18   17   42   43   44                                             
CONECT   19   17   20   45   46                                             
CONECT   20    8   19   47   48                                             
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
   -4.0496    2.5392    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.1662    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546    0.2210    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.1535    2.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -0.0646    2.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3498    0.3312    3.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.1689    3.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.4987    0.9411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0761    0.5785    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.3825   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    1.5740   -0.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9382    2.1052   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    1.2772   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -0.0428   -2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.2055   -1.9659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9963   -2.4176   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.0192   -0.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8177   -1.2502    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -2.1010   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.8602    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    3.2579    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642    2.8149    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870    2.5456    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.6621    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    1.1810    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -0.4946    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -1.5939    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.7696    3.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.9932    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.6195    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.5882    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    2.4019   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.4388    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    3.0716   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    2.2602    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.2435   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.0943   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.0020   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -0.2164   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -1.2953   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -2.5179   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -2.3107    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.9258    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.7127    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -3.1018   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -2.1136   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -2.6621    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -1.9424    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 13 11  1  0
 11 10  1  0
 17 15  1  0
 17 19  1  0
 10  9  2  0
 15 16  1  0
  9  8  1  0
  8  5  1  0
  8 20  1  0
  5  6  1  0
 20 19  1  0
  5  7  1  0
 17 10  1  0
  5  4  1  6
 17 18  1  1
  4  2  1  0
 14 13  1  0
  2  1  1  0
 11 12  1  0
  2  3  2  0
 14 38  1  0
 14 39  1  0
 13 36  1  0
 13 37  1  0
 11 32  1  6
 15 40  1  6
  9 31  1  0
  8 30  1  6
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 16 41  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₂₈O₃

Average Mass

280.4080 Da

Monoisotopic Mass

280.20384 Da

IUPAC Name

2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]propan-2-yl acetate

Traditional Name

2-[(2R,4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C2=C([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H28O3/c1-11-6-7-15(19)17(5)9-8-13(10-14(11)17)16(3,4)20-12(2)18/h10-11,13,15,19H,6-9H2,1-5H3/t11-,13+,15+,17+/m0/s1

InChI Key

FORUHHDUOITCNL-BYMSMCERSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Virgularia juncea	JEOL database	Chen, S.-P., et al, J. Nat. Prod. 64, 1241 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.23	ALOGPS
logP	2.68	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.66	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.1 m³·mol⁻¹	ChemAxon
Polarizability	32.37 Å³	ChemAxon
Number of Rings	2	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

8192107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10016534

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen SP, Sung PJ, Duh CY, Dai CF, Sheu JH: Junceol A, a new sesquiterpenoid from the sea pen Virgularia juncea. J Nat Prod. 2001 Sep;64(9):1241-2. doi: 10.1021/np010192r. [PubMed:11575967 ]
Chen, S.-P., et al. (2001). Chen, S.-P., et al, J. Nat. Prod. 64, 1241 (2001). J. Nat. Prod..

Showing NP-Card for Junceol A (NP0025877)

MOL for NP0025877 (Junceol A)

3D MOL for NP0025877 (Junceol A)

3D SDF for NP0025877 (Junceol A)

3D-SDF for NP0025877 (Junceol A)

PDB for NP0025877 (Junceol A)

3D PDB for NP0025877 (Junceol A)

SMILES for NP0025877 (Junceol A)

INCHI for NP0025877 (Junceol A)

Structure for NP0025877 (Junceol A)

3D Structure for NP0025877 (Junceol A)