NP-MRD: Showing NP-Card for Erogorgiaene (NP0025467)

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Record Information

Version

2.0

Created at

2021-06-19 17:35:12 UTC

Updated at

2021-06-29 23:50:27 UTC

NP-MRD ID

NP0025467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erogorgiaene

Provided By

JEOL Database JEOL Logo

Description

Erogorgiaene is found in Pseudopterogorgia elisabethae and Dictyota dichotoma. Erogorgiaene was first documented in 2004 (PMID: 14709074). Based on a literature review very few articles have been published on Erogorgiaene (PMID: 34096655) (PMID: 27529822) (PMID: 22577963) (PMID: 21936552) (PMID: 19894700) (PMID: 18215060).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119353D          

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M  END

     RDKit          3D

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 20 19  1  0  0  0  0
  5  4  1  0  0  0  0
 10  9  1  0  0  0  0
  4 27  1  0  0  0  0
 19 17  2  0  0  0  0
  4  2  2  3  0  0  0
  9 20  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
 14 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 15  2  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
  9 36  1  1  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 41  1  1  0  0  0
 19 50  1  0  0  0  0
 16 46  1  0  0  0  0
 15 45  1  0  0  0  0
  7 32  1  6  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 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
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2=C(C([H])=C([H])C(=C2[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,9,11,13,16-17,19H,6,8,10,12H2,1-5H3/t16-,17-,19+/m0/s1

> <INCHI_KEY>
JWQVCYABIGUFIY-JENIJYKNSA-N

> <FORMULA>
C20H30

> <MOLECULAR_WEIGHT>
270.46

> <EXACT_MASS>
270.234750966

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.64533194090282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R)-1,6-dimethyl-4-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
6.904261640333333

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
90.6308

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erogorgiaene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -4.7794    2.3062   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    2.2144   -1.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    3.4574   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    1.0893   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    0.7948    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -0.4362    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.3361   -0.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7476   -1.6879   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    0.8698   -0.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0152    0.7951    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.8337    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.5335    0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3440    2.6199    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.3847   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.5043   -2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.4224   -3.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.2301   -3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    1.1418   -5.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.0577   -2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    1.0861   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    2.4984   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    3.1221   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.3851   -3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    4.3274   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    3.4240   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    3.6233   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.2639   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.6496    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    0.5931    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.6470    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.3070   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.2104   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -1.6721   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.9807    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -2.4779   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.7903   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -0.1948    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.9632    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    2.8370    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.8150    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.5698    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    2.3654    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    2.7424    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    3.5881    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    1.6682   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    1.5252   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5391   -5.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    1.7287   -5.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.0992   -5.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.9043   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 11 10  1  0
  7  8  1  0
 14 20  2  0
  7  6  1  0
 11 12  1  0
  6  5  1  0
 20 19  1  0
  5  4  1  0
 10  9  1  0
  4 27  1  0
 19 17  2  0
  4  2  2  3
  9 20  1  0
  2  1  1  0
 17 16  1  0
  2  3  1  0
 14 12  1  0
 17 18  1  0
 16 15  2  0
 12 13  1  0
 15 14  1  0
  9 36  1  1
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
 12 41  1  1
 19 50  1  0
 16 46  1  0
 15 45  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
  8 35  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 13 42  1  0
 13 43  1  0
 13 44  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      -4.779   2.306  -3.291  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.123   2.214  -1.938  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.379   3.457  -1.535  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.229   1.089  -1.204  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.637   0.795   0.148  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.719  -0.436   0.135  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.481  -0.336  -0.793  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.748  -1.688  -0.787  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.533   0.870  -0.463  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.015   0.795   0.986  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.063   1.834   1.240  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.294   1.534   0.376  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.344   2.620   0.649  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.915   1.385  -1.092  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.902   1.504  -2.088  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.585   1.422  -3.444  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.266   1.230  -3.843  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.911   1.142  -5.297  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.284   1.058  -2.861  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.590   1.086  -1.484  0.00  0.00           C+0
HETATM   21  H   UNK     0      -4.027   2.498  -4.064  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.510   3.122  -3.305  0.00  0.00           H+0
HETATM   23  H   UNK     0      -5.306   1.385  -3.563  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.042   4.327  -1.593  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.988   3.424  -0.516  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.533   3.623  -2.211  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.812   0.264  -1.614  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.106   1.650   0.573  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.468   0.593   0.835  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.400  -0.647   1.163  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.315  -1.307  -0.171  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.871  -0.210  -1.809  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.137  -1.672  -1.431  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.434  -1.981   0.219  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.408  -2.478  -1.164  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.127   1.790  -0.532  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.397  -0.195   1.211  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.839   0.963   1.688  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.670   2.837   1.029  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.339   1.815   2.302  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.714   0.570   0.694  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.315   2.365   0.214  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.506   2.742   1.726  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.033   3.588   0.241  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.943   1.668  -1.823  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.376   1.525  -4.183  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.093   1.539  -5.478  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.607   1.729  -5.907  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.946   0.099  -5.628  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.743   0.904  -3.187  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   24   25   26                                             
CONECT    4    5   27    2                                                  
CONECT    5    6    4   28   29                                             
CONECT    6    7    5   30   31                                             
CONECT    7    9    8    6   32                                             
CONECT    8    7   33   34   35                                             
CONECT    9    7   10   20   36                                             
CONECT   10   11    9   37   38                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   14   13   41                                             
CONECT   13   12   42   43   44                                             
CONECT   14   20   12   15                                                  
CONECT   15   16   14   45                                                  
CONECT   16   17   15   46                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   47   48   49                                             
CONECT   19   20   17   50                                                  
CONECT   20   14   19    9                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

RDKit          3D

50 51  0  0  0  0  0  0  0  0999 V2000
   -4.7794    2.3062   -3.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    2.2144   -1.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    3.4574   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    1.0893   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    0.7948    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -0.4362    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.3361   -0.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7476   -1.6879   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    0.8698   -0.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0152    0.7951    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    1.8337    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    1.5335    0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3440    2.6199    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.3847   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.5043   -2.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.4224   -3.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.2301   -3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    1.1418   -5.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.0577   -2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    1.0861   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    2.4984   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    3.1221   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.3851   -3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    4.3274   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    3.4240   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    3.6233   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.2639   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.6496    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    0.5931    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.6470    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -1.3070   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.2104   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -1.6721   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.9807    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -2.4779   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.7903   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -0.1948    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.9632    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    2.8370    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.8150    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.5698    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    2.3654    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    2.7424    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    3.5881    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    1.6682   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    1.5252   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.5391   -5.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    1.7287   -5.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.0992   -5.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.9043   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 11 10  1  0
  7  8  1  0
 14 20  2  0
  7  6  1  0
 11 12  1  0
  6  5  1  0
 20 19  1  0
  5  4  1  0
 10  9  1  0
  4 27  1  0
 19 17  2  0
  4  2  2  3
  9 20  1  0
  2  1  1  0
 17 16  1  0
  2  3  1  0
 14 12  1  0
 17 18  1  0
 16 15  2  0
 12 13  1  0
 15 14  1  0
  9 36  1  1
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
 12 41  1  1
 19 50  1  0
 16 46  1  0
 15 45  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
  8 35  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀

Average Mass

270.4600 Da

Monoisotopic Mass

270.23475 Da

IUPAC Name

(1S,4R)-1,6-dimethyl-4-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene

Traditional Name

erogorgiaene

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2=C(C([H])=C([H])C(=C2[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C20H30/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,9,11,13,16-17,19H,6,8,10,12H2,1-5H3/t16-,17-,19+/m0/s1

InChI Key

JWQVCYABIGUFIY-JENIJYKNSA-N

Experimental Spectra

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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Antillogorgia elisabethae	JEOL database	Rodriguez, A. D., et al, J. Nat. Prod. 64, 100 (2001)
Dictyota dichotoma	-	KNApSAcK

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	7.72	ALOGPS
logP	6.9	ChemAxon
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.63 m³·mol⁻¹	ChemAxon
Polarizability	34.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00034983

Chemspider ID

7992643

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

Movahhed S, Westphal J, Kempa A, Schumacher CE, Sperlich J, Neudorfl JM, Teusch N, Hochgurtel M, Schmalz HG: Total Synthesis of (+)-Erogorgiaene and the Pseudopterosin A-F Aglycone via Enantioselective Cobalt-Catalyzed Hydrovinylation. Chemistry. 2021 Aug 11;27(45):11574-11579. doi: 10.1002/chem.202101863. Epub 2021 Jun 26. [PubMed:34096655 ]
Incerti-Pradillos CA, Kabeshov MA, O'Hora PS, Shipilovskikh SA, Rubtsov AE, Drobkova VA, Balandina SY, Malkov AV: Asymmetric Total Synthesis of (-)-Erogorgiaene and Its C-11 Epimer and Investigation of Their Antimycobacterial Activity. Chemistry. 2016 Sep 26;22(40):14390-6. doi: 10.1002/chem.201602440. Epub 2016 Aug 16. [PubMed:27529822 ]
Davies HM, Lian Y: The combined C-H functionalization/Cope rearrangement: discovery and applications in organic synthesis. Acc Chem Res. 2012 Jun 19;45(6):923-35. doi: 10.1021/ar300013t. Epub 2012 May 11. [PubMed:22577963 ]
Elford TG, Nave S, Sonawane RP, Aggarwal VK: Total synthesis of (+)-erogorgiaene using lithiation-borylation methodology, and stereoselective synthesis of each of its diastereoisomers. J Am Chem Soc. 2011 Oct 26;133(42):16798-801. doi: 10.1021/ja207869f. Epub 2011 Sep 28. [PubMed:21936552 ]
Marcoux D, Goudreau SR, Charette AB: trans-Directing ability of the amide group: enabling the enantiocontrol in the synthesis of 1,1-dicarboxy cyclopropanes. Reaction development, scope, and synthetic applications. J Org Chem. 2009 Dec 4;74(23):8939-55. doi: 10.1021/jo902066y. [PubMed:19894700 ]
Harmata M, Hong X, Schreiner PR: Benzothiazines in synthesis: studies directed toward the synthesis of erogorgiaene. J Org Chem. 2008 Feb 15;73(4):1290-6. doi: 10.1021/jo701935s. Epub 2008 Jan 24. [PubMed:18215060 ]
Kolesnikova SA, Kalinovsky AI, Fedorov SN, Shubina LK, Stonik VA: Diterpenes from the Far-eastern brown alga Dictyota dichotoma. Phytochemistry. 2006 Oct;67(19):2115-9. doi: 10.1016/j.phytochem.2006.05.041. Epub 2006 Jul 13. [PubMed:16842831 ]
Kerr RG, Kohl AC, Ferns TA: Elucidation of the biosynthetic origin of the anti-inflammatory pseudopterosins. J Ind Microbiol Biotechnol. 2006 Jul;33(7):532-8. doi: 10.1007/s10295-006-0106-3. Epub 2006 Mar 23. [PubMed:16555072 ]
Davies HM, Walji AM: Direct synthesis of (+)-erogorgiaene through a kinetic enantiodifferentiating step. Angew Chem Int Ed Engl. 2005 Mar 4;44(11):1733-5. doi: 10.1002/anie.200462227. [PubMed:15712310 ]
Cesati RR 3rd, de Armas J, Hoveyda AH: Enantioselective total synthesis of erogorgiaene: applications of asymmetric Cu-catalyzed conjugate additions of alkylzincs to acyclic enones. J Am Chem Soc. 2004 Jan 14;126(1):96-101. doi: 10.1021/ja0305407. [PubMed:14709074 ]
Rodriguez, A. D., et al. (2001). Rodriguez, A. D., et al, J. Nat. Prod. 64, 100 (2001). J. Nat. Prod..

Showing NP-Card for Erogorgiaene (NP0025467)

MOL for NP0025467 (Erogorgiaene)

3D MOL for NP0025467 (Erogorgiaene)

3D SDF for NP0025467 (Erogorgiaene)

3D-SDF for NP0025467 (Erogorgiaene)

PDB for NP0025467 (Erogorgiaene)

3D PDB for NP0025467 (Erogorgiaene)

SMILES for NP0025467 (Erogorgiaene)

INCHI for NP0025467 (Erogorgiaene)

Structure for NP0025467 (Erogorgiaene)

3D Structure for NP0025467 (Erogorgiaene)