NP-MRD: Showing NP-Card for cembrene A (NP0037469)

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Record Information

Version

2.0

Created at

2021-06-20 20:23:12 UTC

Updated at

2021-06-30 00:09:41 UTC

NP-MRD ID

NP0037469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cembrene A

Provided By

JEOL Database JEOL Logo

Description

Cembrene belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions. cembrene A is found in Commiphora mukul. cembrene A was first documented in 2008 (Bai, S., et al.). Based on a literature review very few articles have been published on Cembrene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122233D          

 52 52  0  0  0  0            999 V2000
    3.6043   -4.8277   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -4.0946   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -3.9925   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.3822   -0.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0092   -3.0542    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -1.8766    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -1.7655    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.6016   -0.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4549    0.3691    0.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1511    1.5800   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1820    3.1319   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    1.0762   -0.9075 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122233D          

 52 52  0  0  0  0            999 V2000
    3.6043   -4.8277   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -4.0946   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5302   -2.0410    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370   -1.2547   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -2.5388   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.7520   -3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    0.3319   -2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.8389   -3.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -2.1444   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -4.3364   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 15 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  2 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 16 18  1  0  0  0  0
  5 27  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 15 43  1  1  0  0  0
 10 35  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  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
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 16 44  1  1  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037469

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11-/t20-/m1/s1

> <INCHI_KEY>
DMHADBQKVWXPPM-JNTUPPFWSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55594413883356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,3Z,6Z,10Z,14R)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
6.524965355999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
95.42459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3Z,6Z,10Z,14R)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
    3.6043   -4.8277   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -4.0946   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -3.9925   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.3822   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -3.0542    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -1.8766    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -1.7655    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.6016   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.3691    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.5800   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.9015   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    3.1319   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    1.0762   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -0.0842   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.1641   -1.5327 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8479   -0.6245   -1.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327   -1.6809   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -0.0682   -2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.3432   -2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -3.5913   -2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -5.2501    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -5.6569   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -4.1565    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -4.4469    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -4.1183   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -2.5072   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -3.9086    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -1.4488    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -2.7173    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.0331    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.1166   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.8258   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.7152    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -0.1582    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    2.2344   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    3.6762   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    2.8583   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    3.8171   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.7013    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.7220   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.3071   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.5576   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.4896   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    0.2000   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302   -2.0410    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370   -1.2547   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -2.5388   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.7520   -3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    0.3319   -2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.8389   -3.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -2.1444   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -4.3364   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 15 14  1  0
 10 11  2  0
 11 13  1  0
 13 14  1  0
  2  3  2  0
  2  1  1  0
  3  4  1  0
  6  7  1  0
  5  6  2  0
 11 12  1  0
  2 20  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 19 20  2  0
 16 18  1  0
  5 27  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 19 51  1  0
 20 52  1  0
 15 43  1  1
 10 35  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 44  1  1
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.604  -4.828  -0.149  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.487  -4.095  -0.841  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.264  -3.993  -0.285  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.032  -3.382  -0.904  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.009  -3.054   0.137  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.622  -1.877   0.380  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.646  -1.766   1.481  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.390  -0.602  -0.405  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.455   0.369   0.327  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.151   1.580  -0.519  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.035   1.902  -1.074  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.182   3.132  -1.929  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.293   1.076  -0.908  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.345  -0.084  -1.908  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.385  -1.164  -1.533  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.848  -0.625  -1.499  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.833  -1.681  -0.985  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.349  -0.068  -2.837  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.206  -2.343  -2.472  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.819  -3.591  -2.160  0.00  0.00           C+0
HETATM   21  H   UNK     0       3.286  -5.250   0.811  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.964  -5.657  -0.768  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.444  -4.157   0.053  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.118  -4.447   0.694  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.410  -4.118  -1.587  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.297  -2.507  -1.498  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.295  -3.909   0.752  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.611  -1.449   1.072  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.805  -2.717   1.999  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.327  -1.033   2.229  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.357  -0.117  -0.591  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.993  -0.826  -1.401  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.923   0.715   1.257  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.457  -0.158   0.624  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.005   2.234  -0.692  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.238   3.676  -2.038  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.525   2.858  -2.932  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.912   3.817  -1.485  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.361   0.701   0.120  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.170   1.722  -1.036  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.531   0.307  -2.916  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.358  -0.558  -1.960  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.148  -1.490  -0.511  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.884   0.200  -0.776  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.530  -2.041   0.004  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.837  -1.255  -0.884  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.903  -2.539  -1.661  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.719   0.752  -3.193  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.363   0.332  -2.727  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.384  -0.839  -3.613  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.417  -2.144  -3.522  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.777  -4.336  -2.954  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1   20                                                  
CONECT    3    2    4   24                                                  
CONECT    4    5    3   25   26                                             
CONECT    5    4    6   27                                                  
CONECT    6    8    7    5                                                  
CONECT    7    6   28   29   30                                             
CONECT    8    6    9   31   32                                             
CONECT    9    8   10   33   34                                             
CONECT   10    9   11   35                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   36   37   38                                             
CONECT   13   11   14   39   40                                             
CONECT   14   15   13   41   42                                             
CONECT   15   14   16   19   43                                             
CONECT   16   15   17   18   44                                             
CONECT   17   16   45   46   47                                             
CONECT   18   16   48   49   50                                             
CONECT   19   15   20   51                                                  
CONECT   20    2   19   52                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

RDKit          3D

52 52  0  0  0  0  0  0  0  0999 V2000
    3.6043   -4.8277   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -4.0946   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -3.9925   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -3.3822   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -3.0542    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -1.8766    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -1.7655    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.6016   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.3691    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.5800   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.9015   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    3.1319   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    1.0762   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -0.0842   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.1641   -1.5327 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8479   -0.6245   -1.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327   -1.6809   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -0.0682   -2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.3432   -2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -3.5913   -2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -5.2501    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -5.6569   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -4.1565    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -4.4469    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -4.1183   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -2.5072   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -3.9086    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -1.4488    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -2.7173    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.0331    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.1166   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.8258   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.7152    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -0.1582    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    2.2344   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    3.6762   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    2.8583   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    3.8171   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.7013    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.7220   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.3071   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.5576   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -1.4896   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    0.2000   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302   -2.0410    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370   -1.2547   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -2.5388   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.7520   -3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    0.3319   -2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.8389   -3.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -2.1444   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -4.3364   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 15 14  1  0
 10 11  2  0
 11 13  1  0
 13 14  1  0
  2  3  2  0
  2  1  1  0
  3  4  1  0
  6  7  1  0
  5  6  2  0
 11 12  1  0
  2 20  1  0
 15 16  1  0
 15 19  1  0
 16 17  1  0
 19 20  2  0
 16 18  1  0
  5 27  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 19 51  1  0
 20 52  1  0
 15 43  1  1
 10 35  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 16 44  1  1
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂

Average Mass

272.4760 Da

Monoisotopic Mass

272.25040 Da

IUPAC Name

(1Z,3Z,6Z,10Z,14R)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene

Traditional Name

(1Z,3Z,6Z,10Z,14R)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene

CAS Registry Number

Not Available

SMILES

[H]/C1=C([H])/[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])/C([H])=C\1/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11-/t20-/m1/s1

InChI Key

DMHADBQKVWXPPM-JNTUPPFWSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Commiphora mukul	JEOL database	Bai, S., et al, Magn. Reson. Chem. 46, 791 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Cembrane diterpenoids

Alternative Parents

Substituents

Cembrane diterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	6.9	ALOGPS
logP	6.52	ChemAxon
logS	-5.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.42 m³·mol⁻¹	ChemAxon
Polarizability	35.56 Å³	ChemAxon
Number of Rings	1	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

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

91746509

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bai, S., et al. (2008). Bai, S., et al, Magn. Reson. Chem. 46, 791 (2008). Mag. Reson. Chem..

Showing NP-Card for cembrene A (NP0037469)

MOL for NP0037469 (cembrene A)

3D MOL for NP0037469 (cembrene A)

3D SDF for NP0037469 (cembrene A)

3D-SDF for NP0037469 (cembrene A)

PDB for NP0037469 (cembrene A)

3D PDB for NP0037469 (cembrene A)

SMILES for NP0037469 (cembrene A)

INCHI for NP0037469 (cembrene A)

Structure for NP0037469 (cembrene A)

3D Structure for NP0037469 (cembrene A)