NP-MRD: Showing NP-Card for amphilectene 4 (NP0028543)

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Record Information

Version

2.0

Created at

2021-06-19 20:24:19 UTC

Updated at

2021-06-29 23:55:23 UTC

NP-MRD ID

NP0028543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

amphilectene 4

Provided By

JEOL Database JEOL Logo

Description

amphilectene 4 is found in Cribochalina sp. amphilectene 4 was first documented in 2005 (Ciavatta, M. L., et al.). Based on a literature review very few articles have been published on CHEBI:69055.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122243D          

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V    1 22
V   18 21
M  CHG  4   1  -1   2   1  17   1  18  -1
M  END

     RDKit          3D

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 22 53  1  0
 22 54  1  0
M  CHG  4   1  -1   2   1  17   1  18  -1
V    1 22
V   18 21
M  END


  Mrv1652306192122243D          

 56 58  0  0  0  0            999 V2000
   -0.3404   -1.5678   -5.5599 C   0  5  0  0  0  3  0  0  0  0  0  0
    0.6612   -1.5541   -4.9498 N   0  3  0  0  0  4  0  0  0  0  0  0
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    2.2867    1.2840   -2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    2.5059   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    3.5451   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    3.2514   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    4.3528   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    1.6413    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    3.4749    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    3.9536    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    3.6903    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    2.6424    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.8528    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    2.2859    3.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    1.0742    4.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.5975    3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -0.5231    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.1996    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -2.4906    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.8162    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -2.7476   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.6795   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -0.9518   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0375   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 16 14  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
  6  3  1  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 11  1  0  0  0  0
  3  5  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  1  6  0  0  0
 19 16  1  0  0  0  0
  2  1  3  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  1  0  0  0
 21 20  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  3  0  0  0
 20 19  1  0  0  0  0
 17 18  3  0  0  0  0
 23  7  1  0  0  0  0
 23 55  1  1  0  0  0
 24 11  1  0  0  0  0
 11 40  1  1  0  0  0
 11  9  1  0  0  0  0
 24 56  1  6  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 14 45  1  6  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
  9 36  1  6  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 33  1  6  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
V    1 22
V   18 21
M  CHG  4   1  -1   2   1  17   1  18  -1
M  END
> <DATABASE_ID>
NP0028543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])[C@]2([N+]#[C-])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([N+]#[C-])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2/c1-14-10-11-22(24-7)16(3)8-9-18-15(2)12-17(19(14)20(18)22)13-21(4,5)23-6/h15-20H,1,8-13H2,2-5H3/t15-,16-,17-,18+,19-,20-,22-/m0/s1

> <INCHI_KEY>
JZQFIFOTCYCVEG-XQOOQLJESA-N

> <FORMULA>
C22H32N2

> <MOLECULAR_WEIGHT>
324.512

> <EXACT_MASS>
324.256549038

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.555475106554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,3aS,3a^{1}S,6aS,7S,9aR)-6a-isocyano-3-(2-isocyano-2-methylpropyl)-1,7-dimethyl-4-methylidene-dodecahydro-1H-phenalene

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
0.6882512465814421

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.430424380632502

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.82655943733161

> <JCHEM_POLAR_SURFACE_AREA>
8.72

> <JCHEM_REFRACTIVITY>
117.58630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,3aS,3a^{1}S,6aS,7S,9aR)-6a-isocyano-3-(2-isocyano-2-methylpropyl)-1,7-dimethyl-4-methylidene-decahydro-1H-phenalene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.3404   -1.5678   -5.5599 C   0  0  0  0  0  3  0  0  0  0  0  0
    0.6612   -1.5541   -4.9498 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.9192   -1.5360   -4.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7790   -0.4102   -4.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -2.8758   -4.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.4290   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.1916   -2.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8642    1.0017   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    2.2363   -1.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1609    3.4119   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.9091    0.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0279    3.1217    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    2.8087    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.5940    2.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0499    1.3678    3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    0.3424    1.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3042   -0.0548    2.2489 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2101   -0.3903    2.9153 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8138   -0.8498    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -2.0387    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -1.5744   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -2.0230   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -0.5339   -0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3204    0.7072   -0.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6862   -0.2508   -4.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -0.6438   -5.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    0.5282   -4.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -3.7218   -4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -2.9171   -4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -3.0263   -5.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.4943   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -2.3397   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    0.1008   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    0.7136   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    1.2840   -2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    2.5059   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    3.5451   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    3.2514   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    4.3528   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    1.6413    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    3.4749    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    3.9536    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    3.6903    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    2.6424    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.8528    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    2.2859    3.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    1.0742    4.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.5975    3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -0.5231    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.1996    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -2.4906    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.8162    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -2.7476   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.6795   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -0.9518   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0375   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
 16 14  1  0
  7  6  1  0
 14 13  1  0
  6  3  1  0
 13 12  1  0
  3  4  1  0
 12 11  1  0
  3  5  1  0
 23 24  1  0
  3  2  1  6
 19 16  1  0
  2  1  3  0
 24 16  1  0
 16 17  1  1
 21 20  1  0
  9 10  1  0
 14 15  1  0
 21 23  1  0
 21 22  2  3
 20 19  1  0
 17 18  3  0
 23  7  1  0
 23 55  1  1
 24 11  1  0
 11 40  1  1
 11  9  1  0
 24 56  1  6
 20 51  1  0
 20 52  1  0
 19 49  1  0
 19 50  1  0
 14 45  1  6
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
  9 36  1  6
  8 34  1  0
  8 35  1  0
  7 33  1  6
  6 31  1  0
  6 32  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 22 53  1  0
 22 54  1  0
M  CHG  4   1  -1   2   1  17   1  18  -1
V    1 22
V   18 21
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      -0.340  -1.568  -5.560  0.00  0.00           C-1
HETATM    2  N   UNK     0       0.661  -1.554  -4.950  0.00  0.00           N+1
HETATM    3  C   UNK     0       1.919  -1.536  -4.241  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.779  -0.410  -4.822  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.631  -2.876  -4.519  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.678  -1.429  -2.708  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.906  -0.192  -2.150  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.864   1.002  -1.986  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.176   2.236  -1.394  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.161   3.412  -1.409  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.656   1.909   0.020  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.028   3.122   0.674  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.574   2.809   2.062  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.512   1.594   2.059  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.050   1.368   3.478  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.825   0.342   1.426  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.304  -0.055   2.249  0.00  0.00           N+1
HETATM   18  C   UNK     0       1.210  -0.390   2.915  0.00  0.00           C-1
HETATM   19  C   UNK     0      -1.814  -0.850   1.382  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.275  -2.039   0.590  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.867  -1.574  -0.783  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.527  -2.023  -1.863  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.255  -0.534  -0.765  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.320   0.707  -0.020  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.686  -0.251  -4.230  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.089  -0.644  -5.848  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.220   0.528  -4.888  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.032  -3.722  -4.162  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.608  -2.917  -4.024  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.787  -3.026  -5.593  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.648  -1.494  -2.194  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.143  -2.340  -2.414  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.117   0.101  -2.852  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.712   0.714  -1.350  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.287   1.284  -2.950  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.328   2.506  -2.038  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.594   3.545  -2.407  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.982   3.251  -0.703  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.665   4.353  -1.154  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.524   1.641   0.638  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.846   3.475   0.034  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.677   3.954   0.776  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.109   3.690   2.435  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.263   2.642   2.752  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.377   1.853   1.432  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.506   2.286   3.866  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.257   1.074   4.173  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.826   0.598   3.495  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.762  -0.523   0.934  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.043  -1.200   2.395  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.415  -2.491   1.097  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.047  -2.816   0.543  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.333  -2.748  -1.776  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.315  -1.680  -2.867  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.069  -0.952  -0.155  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.202   1.038  -0.594  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1                                                       
CONECT    3    6    4    5    2                                             
CONECT    4    3   25   26   27                                             
CONECT    5    3   28   29   30                                             
CONECT    6    7    3   31   32                                             
CONECT    7    8    6   23   33                                             
CONECT    8    9    7   34   35                                             
CONECT    9    8   10   11   36                                             
CONECT   10    9   37   38   39                                             
CONECT   11   12   24   40    9                                             
CONECT   12   13   11   41   42                                             
CONECT   13   14   12   43   44                                             
CONECT   14   16   13   15   45                                             
CONECT   15   14   46   47   48                                             
CONECT   16   14   19   24   17                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   49   50                                             
CONECT   20   21   19   51   52                                             
CONECT   21   20   23   22                                                  
CONECT   22   21   53   54                                                  
CONECT   23   24   21    7   55                                             
CONECT   24   23   16   11   56                                             
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
   -0.3404   -1.5678   -5.5599 C   0  0  0  0  0  3  0  0  0  0  0  0
    0.6612   -1.5541   -4.9498 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.9192   -1.5360   -4.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7790   -0.4102   -4.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -2.8758   -4.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.4290   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.1916   -2.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8642    1.0017   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    2.2363   -1.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1609    3.4119   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.9091    0.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0279    3.1217    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    2.8087    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.5940    2.0593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0499    1.3678    3.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    0.3424    1.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3042   -0.0548    2.2489 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2101   -0.3903    2.9153 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8138   -0.8498    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -2.0387    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -1.5744   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -2.0230   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -0.5339   -0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3204    0.7072   -0.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6862   -0.2508   -4.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -0.6438   -5.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    0.5282   -4.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -3.7218   -4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -2.9171   -4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -3.0263   -5.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.4943   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -2.3397   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    0.1008   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    0.7136   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    1.2840   -2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    2.5059   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    3.5451   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    3.2514   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    4.3528   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    1.6413    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    3.4749    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    3.9536    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    3.6903    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    2.6424    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.8528    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    2.2859    3.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    1.0742    4.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.5975    3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -0.5231    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.1996    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -2.4906    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.8162    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -2.7476   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.6795   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -0.9518   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0375   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
 16 14  1  0
  7  6  1  0
 14 13  1  0
  6  3  1  0
 13 12  1  0
  3  4  1  0
 12 11  1  0
  3  5  1  0
 23 24  1  0
  3  2  1  6
 19 16  1  0
  2  1  3  0
 24 16  1  0
 16 17  1  1
 21 20  1  0
  9 10  1  0
 14 15  1  0
 21 23  1  0
 21 22  2  3
 20 19  1  0
 17 18  3  0
 23  7  1  0
 23 55  1  1
 24 11  1  0
 11 40  1  1
 11  9  1  0
 24 56  1  6
 20 51  1  0
 20 52  1  0
 19 49  1  0
 19 50  1  0
 14 45  1  6
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
  9 36  1  6
  8 34  1  0
  8 35  1  0
  7 33  1  6
  6 31  1  0
  6 32  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 22 53  1  0
 22 54  1  0
M  CHG  4   1  -1   2   1  17   1  18  -1
V    1 22
V   18 21
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂N₂

Average Mass

324.5120 Da

Monoisotopic Mass

324.25655 Da

IUPAC Name

(1S,3S,3aS,3a^{1}S,6aS,7S,9aR)-6a-isocyano-3-(2-isocyano-2-methylpropyl)-1,7-dimethyl-4-methylidene-dodecahydro-1H-phenalene

Traditional Name

(1S,3S,3aS,3a^{1}S,6aS,7S,9aR)-6a-isocyano-3-(2-isocyano-2-methylpropyl)-1,7-dimethyl-4-methylidene-decahydro-1H-phenalene

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])C([H])([H])[C@]2([N+]#[C-])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])C([N+]#[C-])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]23[H]

InChI Identifier

InChI=1S/C22H32N2/c1-14-10-11-22(24-7)16(3)8-9-18-15(2)12-17(19(14)20(18)22)13-21(4,5)23-6/h15-20H,1,8-13H2,2-5H3/t15-,16-,17-,18+,19-,20-,22-/m0/s1

InChI Key

JZQFIFOTCYCVEG-XQOOQLJESA-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
Cribrochalina sp.	JEOL database	Ciavatta, M. L., et al, Tetrahedron 61, 8049 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids. These are diterpenoids with a structure based on the amphilectane or a seco-,neo-, or cyclo- derivative thereof. Amphilectane is a tricyclic structure made up of three cyclohexane fused together, with a methyl group at the C11-, C7-, and C3- positions. Additionally, it carries a 2-methylpropyl group at the C1-position. Amphilectanes are presumably derived from serrulatanes. Cycloamphilectanes represent a further cyclisation.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids

Alternative Parents

Substituents

Amphilectane, neoamphilectane, cycloamphilectane, or adociane diterpenoid
Organic isocyanide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

diterpenoid (CHEBI:69055 )

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	5.86	ALOGPS
logP	0.69	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.83	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	8.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.59 m³·mol⁻¹	ChemAxon
Polarizability	39.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

10480883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21778272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ciavatta, M. L., et al. (2005). Ciavatta, M. L., et al, Tetrahedron 61, 8049 (2005). Tetrahedron.

Showing NP-Card for amphilectene 4 (NP0028543)

MOL for NP0028543 (amphilectene 4)

3D MOL for NP0028543 (amphilectene 4)

3D SDF for NP0028543 (amphilectene 4)

3D-SDF for NP0028543 (amphilectene 4)

PDB for NP0028543 (amphilectene 4)

3D PDB for NP0028543 (amphilectene 4)

SMILES for NP0028543 (amphilectene 4)

INCHI for NP0028543 (amphilectene 4)

Structure for NP0028543 (amphilectene 4)

3D Structure for NP0028543 (amphilectene 4)