NP-MRD: Showing NP-Card for Scabronine K (NP0009983)

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Record Information

Version

2.0

Created at

2021-01-05 19:39:19 UTC

Updated at

2021-07-15 17:04:48 UTC

NP-MRD ID

NP0009983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scabronine K

Provided By

NPAtlas

Description

Scabronine K belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Scabronine K is found in Sarcodon scabrosus. Based on a literature review very few articles have been published on Scabronine K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242106543D          

 52 54  0  0  0  0            999 V2000
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   -2.0090    1.8437    0.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4890    2.3713    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9110    3.7040    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7183    0.0472   -0.1169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1836    1.1869    0.7601 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

  Mrv1652306242106543D          

 52 54  0  0  0  0            999 V2000
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   -2.1884   -1.5260   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -3.5740   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -1.6538    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -2.6761    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.1055    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -0.7694   -0.3140 H   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  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  5  1  0  0  0  0
 20  6  1  0  0  0  0
 16  7  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  6  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  7 32  1  6  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(C1=C2[C@@]3([H])C([H])([H])C([H])=C(C([H])=O)C([H])([H])C(=O)[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])O[H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-13(10-21)15-5-6-20(12-23)8-7-19(2)16(18(15)20)4-3-14(11-22)9-17(19)24/h3,11,13,16,21,23H,4-10,12H2,1-2H3/t13-,16+,19+,20+/m0/s1

> <INCHI_KEY>
XQEPJFHJUOQRQV-GSJUVLCZSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.733544923187445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,5aR,10aR)-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-6-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.4435115786666675

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.585445969538036

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.271847703278427

> <JCHEM_PKA_STRONGEST_BASIC>
-1.064944711602681

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
94.34179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,5aR,10aR)-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-6-oxo-2H,3H,4H,5H,7H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.2454    1.9645   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.8437    0.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4890    2.3713    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    3.7040    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    0.3613    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -0.3529    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.0472   -0.1169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1836    1.1869    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.8769    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.5964   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    2.5416   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    2.3425   -2.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    0.4553   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.7942   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -1.7974   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.0195    0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5532   -0.9286    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.4283   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.6732    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.7957    0.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3998   -2.1980   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -3.5343   -1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.8188    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -0.5209    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    1.6665   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.3120   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    3.0016   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    2.3863   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.3296    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    1.8017    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    4.1453    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    0.4619   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.7856    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.9413    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    2.7948    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    3.4145   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    0.3070   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    0.6165   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -1.0929    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.0697    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.8259    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -3.0844    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -2.7922   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.5056    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -3.7240    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -1.9948   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -1.5260   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -3.5740   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -1.6538    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -2.6761    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.1055    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -0.7694   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24  5  1  0
 20  6  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.245   1.964  -0.829  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.009   1.844   0.125  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.489   2.371   1.424  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.911   3.704   1.348  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.777   0.361   0.251  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.679  -0.353   0.147  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.718   0.047  -0.117  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.184   1.187   0.760  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.357   1.877   0.165  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.146   1.596  -0.860  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.210   2.542  -1.131  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.988   2.342  -2.077  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.092   0.455  -1.773  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.796  -0.794  -1.045  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.440  -1.797  -1.289  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.747  -1.020   0.023  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.553  -0.929   1.329  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.294  -2.428  -0.080  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.044  -2.673   0.765  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.054  -1.796   0.222  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.400  -2.198  -1.207  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.772  -3.534  -1.271  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.267  -1.819   1.074  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.938  -0.521   0.595  0.00  0.00           C+0
HETATM   25  H   UNK     0      -4.151   1.667  -0.297  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.018   1.312  -1.697  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.280   3.002  -1.176  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.243   2.386  -0.405  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.709   2.330   2.220  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.354   1.802   1.806  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.597   4.145   0.542  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.765   0.462  -1.172  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.480   0.786   1.780  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.426   1.941   0.996  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.627   2.795   0.665  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.285   3.414  -0.472  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.093   0.307  -2.269  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.383   0.617  -2.630  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.949  -1.093   2.219  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.235  -0.070   1.333  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.252  -1.826   1.256  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.079  -3.084   0.373  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.171  -2.792  -1.108  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.242  -2.506   1.816  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.248  -3.724   0.598  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.516  -1.995  -1.883  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.188  -1.526  -1.583  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.715  -3.574  -1.573  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.987  -1.654   2.124  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.932  -2.676   0.913  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.575  -0.106   1.389  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.503  -0.769  -0.314  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    5   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3   31                                                       
CONECT    5    2    6   24                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   16   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   35                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11                                                            
CONECT   13   10   14   37   38                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18    7                                             
CONECT   17   16   39   40   41                                             
CONECT   18   16   19   42   43                                             
CONECT   19   18   20   44   45                                             
CONECT   20   19   21   23    6                                             
CONECT   21   20   22   46   47                                             
CONECT   22   21   48                                                       
CONECT   23   20   24   49   50                                             
CONECT   24   23    5   51   52                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -3.2454    1.9645   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.8437    0.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4890    2.3713    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    3.7040    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    0.3613    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -0.3529    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.0472   -0.1169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1836    1.1869    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.8769    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.5964   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    2.5416   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    2.3425   -2.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    0.4553   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.7942   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -1.7974   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.0195    0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5532   -0.9286    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.4283   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.6732    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.7957    0.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3998   -2.1980   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -3.5343   -1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.8188    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -0.5209    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    1.6665   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.3120   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    3.0016   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    2.3863   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.3296    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    1.8017    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    4.1453    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    0.4619   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.7856    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.9413    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    2.7948    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    3.4145   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    0.3070   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    0.6165   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -1.0929    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.0697    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.8259    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -3.0844    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -2.7922   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.5056    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -3.7240    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -1.9948   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -1.5260   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -3.5740   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -1.6538    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -2.6761    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.1055    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -0.7694   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24  5  1  0
 20  6  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

(3aS,5aR,10aR)-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-6-oxo-2H,3H,3aH,4H,5H,5aH,6H,7H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

Traditional Name

(3aS,5aR,10aR)-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-6-oxo-2H,3H,4H,5H,7H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

CAS Registry Number

Not Available

SMILES

C[C@@H](CO)C1=C2[C@H]3CC=C(CC(=O)[C@]3(C)CC[C@@]2(CO)CC1)C=O

InChI Identifier

InChI=1S/C20H28O4/c1-13(10-21)15-5-6-20(12-23)8-7-19(2)16(18(15)20)4-3-14(11-22)9-17(19)24/h3,11,13,16,21,23H,4-10,12H2,1-2H3/t13-,16+,19+,20+/m0/s1

InChI Key

XQEPJFHJUOQRQV-GSJUVLCZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Sarcodon scabrosus	NPAtlas	21530015

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
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	2.34	ALOGPS
logP	1.44	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.34 m³·mol⁻¹	ChemAxon
Polarizability	36.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007836

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26632093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56676668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Scabronine K (NP0009983)

MOL for NP0009983 (Scabronine K)

3D MOL for NP0009983 (Scabronine K)

3D SDF for NP0009983 (Scabronine K)

3D-SDF for NP0009983 (Scabronine K)

PDB for NP0009983 (Scabronine K)

3D PDB for NP0009983 (Scabronine K)

SMILES for NP0009983 (Scabronine K)

INCHI for NP0009983 (Scabronine K)

Structure for NP0009983 (Scabronine K)

3D Structure for NP0009983 (Scabronine K)