NP-MRD: Showing NP-Card for 4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene (NP0159831)

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Record Information

Version

2.0

Created at

2022-09-02 17:39:13 UTC

Updated at

2022-09-02 17:39:13 UTC

NP-MRD ID

NP0159831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene

Description

3-{4-[5-Methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethylbicyclo[3.1.1]Hept-1-en-3-yl}-2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]Hept-1-en-3-yl}bicyclo[3.1.1]Hept-1-ene belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on 3-{4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethylbicyclo[3.1.1]Hept-1-en-3-yl}-2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]Hept-1-en-3-yl}bicyclo[3.1.1]Hept-1-ene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219392D          

 46 53  0  0  0  0            999 V2000
   -1.0976   -4.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          2D

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 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 19 43  1  0
 43 44  1  0
 43 45  1  0
 46  3  1  0
 15 10  1  0
 22 16  1  0
 38 23  1  0
 29 24  1  0
 43 17  1  0
 40 35  1  0
 31 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  0
 46103  1  0
 46104  1  0
  8 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
 45102  1  0
M  END


  Mrv1652309022219392D          

 46 53  0  0  0  0            999 V2000
   -1.0976   -4.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -4.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -2.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 19 43  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  7 46  1  0  0  0  0
  3 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC(C1)(C=CC1=CC=CC=C1)C1C2CC(=C(C)C1C1(CC3CC(=C1C)C3(C)C)C1CC3CC(=C1C)C3(C)C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H58O/c1-27-34-21-31(41(34,4)5)22-36(27)45(25-32-23-37(29(45)3)42(32,6)7)39-28(2)35-24-38(43(35,8)9)40(39)44(19-14-17-33(26-44)46-10)20-18-30-15-12-11-13-16-30/h11-20,31-32,36,38-40H,21-26H2,1-10H3

> <INCHI_KEY>
RXCZWYGSGGFSHC-UHFFFAOYSA-N

> <FORMULA>
C45H58O

> <MOLECULAR_WEIGHT>
614.958

> <EXACT_MASS>
614.448766488

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.78546626132066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene

> <ALOGPS_LOGP>
9.37

> <JCHEM_LOGP>
9.223972241666669

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.753434314238461

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
199.09800000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.049  -9.081   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.347  -7.689   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.889  -6.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.429  -6.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.186  -4.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.404  -3.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.864  -3.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.899  -2.525   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.139  -1.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.114  -2.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.386  -2.306   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.740  -3.426   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.418  -4.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.843  -5.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.334  -4.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.412  -2.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.759  -3.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.702  -2.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.492  -1.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.322  -0.840   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.124   0.905   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.130  -1.353   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.300  -0.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.111   0.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.364   2.146   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.825   3.124   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.803   2.129   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.520   1.065   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.331   0.086   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.212   0.119   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.267   2.584   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.006   2.417   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.097   4.333   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.083  -1.679   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.623  -1.664   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.766  -0.454   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.598   1.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.058   0.989   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.812   2.472   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.380  -0.323   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.184   1.270   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.887  -1.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.211  -3.355   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.188  -3.362   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.318  -5.489   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.106  -4.721   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16   46                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    7   17   22                                                  
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22   24   34   38                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   28   26   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   23   39                                                  
CONECT   39   38                                                            
CONECT   40   37   35   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   19   17   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    7    3                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₅₈O

Average Mass

614.9580 Da

Monoisotopic Mass

614.44877 Da

IUPAC Name

4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene

Traditional Name

4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C1)(C=CC1=CC=CC=C1)C1C2CC(=C(C)C1C1(CC3CC(=C1C)C3(C)C)C1CC3CC(=C1C)C3(C)C)C2(C)C

InChI Identifier

InChI=1S/C45H58O/c1-27-34-21-31(41(34,4)5)22-36(27)45(25-32-23-37(29(45)3)42(32,6)7)39-28(2)35-24-38(43(35,8)9)40(39)44(19-14-17-33(26-44)46-10)20-18-30-15-12-11-13-16-30/h11-20,31-32,36,38-40H,21-26H2,1-10H3

InChI Key

RXCZWYGSGGFSHC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Styrene
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
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	9.37	ALOGPS
logP	9.22	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	199.1 m³·mol⁻¹	ChemAxon
Polarizability	74.79 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163192278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene (NP0159831)

MOL for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

3D MOL for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

3D SDF for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

3D-SDF for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

PDB for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

3D PDB for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

SMILES for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

INCHI for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

Structure for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)

3D Structure for NP0159831 (4-[5-methoxy-1-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,6,6-trimethyl-3-(2,6,6-trimethyl-3-{2,6,6-trimethylbicyclo[3.1.1]hept-1-en-3-yl}bicyclo[3.1.1]hept-1-en-3-yl)bicyclo[3.1.1]hept-1-ene)