NP-MRD: Showing NP-Card for sacculatal (NP0031216)

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Record Information

Version

2.0

Created at

2021-06-19 22:21:52 UTC

Updated at

2021-06-29 23:59:39 UTC

NP-MRD ID

NP0031216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sacculatal

Provided By

JEOL Database JEOL Logo

Description

(-)-Sacculatal belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Thus, (-)-sacculatal is considered to be an isoprenoid. sacculatal is found in Fossombronia alaskana, Fossombronia wondraczekii, Lobatiriccardia lobata, Apopellia endiviifolia, Pellia neesiana, Trichocoleopsis sacculata and Trichocoleopsis saculata. sacculatal was first documented in 2001 (PMID: 11730868). Based on a literature review very few articles have been published on (-)-sacculatal (PMID: 15924914).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100213D          

 52 53  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100213D          

 52 53  0  0  0  0            999 V2000
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   -1.1421   -1.1298   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.5742    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.9685    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    1.2351   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    3.5098   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    4.2672   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.8313   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -0.0347   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  1  0  0  0
 10  9  1  0  0  0  0
  6  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  4  1  0  0  0  0
  9  7  1  0  0  0  0
  4  2  2  3  0  0  0
  7 14  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
  2  3  1  0  0  0  0
 12 20  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  2  0  0  0  0
 17 20  1  0  0  0  0
 21 52  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 14 46  1  1  0  0  0
 18 50  1  0  0  0  0
 18 19  2  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 20 51  1  1  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 29  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C([H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-15(2)7-5-10-19(3)11-6-12-20(4)17(14-22)16(13-21)8-9-18(19)20/h7-8,13-14,17-18H,5-6,9-12H2,1-4H3/t17-,18-,19+,20+/m0/s1

> <INCHI_KEY>
CJRSLLMDIKKFIM-VNTMZGSJSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.018321549575404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-en-1-yl)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.192333444000001

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.906224171776284

> <JCHEM_PKA_STRONGEST_BASIC>
-4.960189592560206

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
92.90929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-sacculatal

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    0.5494    2.4195    6.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.1508    5.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    3.3737    4.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.8994    4.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.4557    3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.2074    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.8210    1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1955   -1.3060    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -2.0558    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.6345   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -1.5890   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.3239   -1.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3580   -0.6686   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    0.2218    0.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2134    1.4835    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    2.4952   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    2.1977   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    3.3160   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    3.2041   -3.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.8082   -1.9961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8259    0.5136   -3.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    0.8013   -4.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    3.1286    6.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    2.8455    6.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    1.5104    7.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    4.0546    4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    3.9021    4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    3.1494    3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    0.0894    5.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.2470    3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    1.2996    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.0044    3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.5290    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -1.9515    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.9070    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -0.4718    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -1.7888    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -2.8432    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -3.0503   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -3.4738   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -1.3059   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -2.0491   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -1.3898   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.2149   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -1.1298   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.5742    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.9685    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    1.2351   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    3.5098   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    4.2672   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.8313   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -0.0347   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  1
 10  9  1  0
  6  5  1  0
 10 11  1  0
  5  4  1  0
  9  7  1  0
  4  2  2  3
  7 14  1  0
  2  1  1  0
 12 11  1  0
  2  3  1  0
 12 20  1  0
  7  8  1  0
 14 15  1  0
 12 13  1  6
 15 16  1  0
 20 21  1  0
 16 17  2  0
 21 22  2  0
 17 20  1  0
 21 52  1  0
 12 14  1  0
 17 18  1  0
 14 46  1  1
 18 50  1  0
 18 19  2  0
 10 39  1  0
 10 40  1  0
  9 37  1  0
  9 38  1  0
 11 41  1  0
 11 42  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 51  1  1
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 13 43  1  0
 13 44  1  0
 13 45  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       0.549   2.420   6.570  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.519   2.151   5.088  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.287   3.374   4.244  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.679   0.899   4.615  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.708   0.456   3.176  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.620  -0.207   2.785  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.728  -0.821   1.339  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.196  -1.306   1.235  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.207  -2.056   1.248  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.330  -2.635  -0.160  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.839  -1.589  -1.146  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.052  -0.324  -1.221  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.358  -0.669  -1.981  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.318   0.222   0.233  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.213   1.484   0.182  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.720   2.495  -0.817  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.185   2.198  -1.765  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.740   3.316  -2.572  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.788   3.204  -3.198  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.738   0.808  -1.996  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.826   0.514  -3.495  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.043   0.801  -4.315  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.349   3.129   6.810  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.404   2.845   6.899  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.726   1.510   7.155  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.141   4.055   4.326  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.609   3.902   4.586  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.137   3.149   3.186  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.822   0.089   5.330  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.540  -0.247   3.066  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.935   1.300   2.521  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.831  -1.004   3.513  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.424   0.529   2.920  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.382  -1.952   0.379  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.465  -1.907   2.113  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.902  -0.472   1.198  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.217  -1.789   1.580  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.139  -2.843   1.929  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.625  -3.050  -0.496  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.035  -3.474  -0.137  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.856  -1.306  -0.843  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.935  -2.049  -2.138  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.981  -1.390  -1.459  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.974   0.215  -2.174  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.142  -1.130  -2.952  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.675   0.574   0.552  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.221   1.968   1.164  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.251   1.235  -0.060  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.092   3.510  -0.692  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.183   4.267  -2.533  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.776   0.831  -1.635  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.731  -0.035  -3.809  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   26   27   28                                             
CONECT    4    5    2   29                                                  
CONECT    5    6    4   30   31                                             
CONECT    6    7    5   32   33                                             
CONECT    7    6    9   14    8                                             
CONECT    8    7   34   35   36                                             
CONECT    9   10    7   37   38                                             
CONECT   10    9   11   39   40                                             
CONECT   11   10   12   41   42                                             
CONECT   12   11   20   13   14                                             
CONECT   13   12   43   44   45                                             
CONECT   14    7   15   12   46                                             
CONECT   15   14   16   47   48                                             
CONECT   16   15   17   49                                                  
CONECT   17   16   20   18                                                  
CONECT   18   17   50   19                                                  
CONECT   19   18                                                            
CONECT   20   12   21   17   51                                             
CONECT   21   20   22   52                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

RDKit          3D

52 53  0  0  0  0  0  0  0  0999 V2000
    0.5494    2.4195    6.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.1508    5.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    3.3737    4.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.8994    4.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.4557    3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.2074    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.8210    1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1955   -1.3060    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -2.0558    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.6345   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -1.5890   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.3239   -1.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3580   -0.6686   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    0.2218    0.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2134    1.4835    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    2.4952   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    2.1977   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    3.3160   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    3.2041   -3.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.8082   -1.9961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8259    0.5136   -3.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    0.8013   -4.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    3.1286    6.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    2.8455    6.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    1.5104    7.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    4.0546    4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    3.9021    4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    3.1494    3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    0.0894    5.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.2470    3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    1.2996    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.0044    3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.5290    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -1.9515    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.9070    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -0.4718    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -1.7888    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -2.8432    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -3.0503   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -3.4738   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -1.3059   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -2.0491   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -1.3898   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.2149   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -1.1298   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.5742    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.9685    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    1.2351   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    3.5098   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    4.2672   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.8313   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -0.0347   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  1
 10  9  1  0
  6  5  1  0
 10 11  1  0
  5  4  1  0
  9  7  1  0
  4  2  2  3
  7 14  1  0
  2  1  1  0
 12 11  1  0
  2  3  1  0
 12 20  1  0
  7  8  1  0
 14 15  1  0
 12 13  1  6
 15 16  1  0
 20 21  1  0
 16 17  2  0
 21 22  2  0
 17 20  1  0
 21 52  1  0
 12 14  1  0
 17 18  1  0
 14 46  1  1
 18 50  1  0
 18 19  2  0
 10 39  1  0
 10 40  1  0
  9 37  1  0
  9 38  1  0
 11 41  1  0
 11 42  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 51  1  1
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(1R,4aS,5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-en-1-yl)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde

Traditional Name

(-)-sacculatal

CAS Registry Number

Not Available

SMILES

[H]C(=O)C1=C([H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])=O

InChI Identifier

InChI=1S/C20H30O2/c1-15(2)7-5-10-19(3)11-6-12-20(4)17(14-22)16(13-21)8-9-18(19)20/h7-8,13-14,17-18H,5-6,9-12H2,1-4H3/t17-,18-,19+,20+/m0/s1

InChI Key

CJRSLLMDIKKFIM-VNTMZGSJSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fossombronia alaskana	LOTUS Database	35616633
Fossombronia wondraczekii	JEOL database	Feld, H., et al, Phytochemistry 66, 1094 (2005)
Lobatiriccardia lobata	LOTUS Database	35616633
Pellia endiviifolia	LOTUS Database	35616633
Pellia neesiana	LOTUS Database	35616633
Trichocoleopsis sacculata	LOTUS Database	35616633
Trichocoleopsis saculata	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Sacculatane diterpenoids (LMPR0104500001 )

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	5.35	ALOGPS
logP	4.19	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.91	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	36.02 Å³	ChemAxon
Number of Rings	2	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

24607131

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

Feld H, Hertewich UM, Zapp J, Becker H: Sacculatane diterpenoids from axenic cultures of the liverwort Fossombronia wondraczekii. Phytochemistry. 2005 May;66(10):1094-9. doi: 10.1016/j.phytochem.2005.03.001. [PubMed:15924914 ]
Hertewich U, Zapp J, Becker H, Adam KP: Biosynthesis of a hopane triterpene and three diterpenes in the liverwort Fossombronia alaskana. Phytochemistry. 2001 Dec;58(7):1049-54. doi: 10.1016/s0031-9422(01)00359-4. [PubMed:11730868 ]
Feld, H., et al. (2005). Feld, H., et al, Phytochemistry 66, 1094 (2005) . Phytochem..

Showing NP-Card for sacculatal (NP0031216)

MOL for NP0031216 (sacculatal)

3D MOL for NP0031216 (sacculatal)

3D SDF for NP0031216 (sacculatal)

3D-SDF for NP0031216 (sacculatal)

PDB for NP0031216 (sacculatal)

3D PDB for NP0031216 (sacculatal)

SMILES for NP0031216 (sacculatal)

INCHI for NP0031216 (sacculatal)

Structure for NP0031216 (sacculatal)

3D Structure for NP0031216 (sacculatal)