NP-MRD: Showing NP-Card for Cyrneine B (NP0006488)

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Record Information

Version

2.0

Created at

2020-12-09 03:29:33 UTC

Updated at

2021-07-15 16:54:56 UTC

NP-MRD ID

NP0006488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyrneine B

Provided By

NPAtlas

Description

CYRNEINE B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Cyrneine B is found in Sarcodon cyrneus. Cyrneine B was first documented in 2006 (PMID: 16881016). Based on a literature review very few articles have been published on CYRNEINE B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 50 52  0  0  0  0            999 V2000
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   -2.2651    1.3114    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1013   -3.2934   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118283D          

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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23  4  1  0  0  0  0
 23  8  1  0  0  0  0
 21 12  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  1  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  5 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  1  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(C([H])=O)=C([H])C([H])=C2[C@]3(O[H])C(=C([H])C(=O)[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-12(2)14-10-17(23)19(4)8-7-18(3)15(20(14,19)24)6-5-13(11-21)9-16(18)22/h5-6,10-12,16,22,24H,7-9H2,1-4H3/t16-,18+,19-,20+/m0/s1

> <INCHI_KEY>
KGWCGHWCRHXTPS-OJAHFUOMSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.723098705292024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-(propan-2-yl)-3H,3aH,4H,5H,5aH,6H,7H,10bH-cyclohepta[e]indene-8-carbaldehyde

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.0025351996666663

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.573497008399354

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.04557695622573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.994051941213307

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
94.54429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5aR,6S,10bR)-6,10b-dihydroxy-1-isopropyl-3a,5a-dimethyl-3-oxo-4H,5H,6H,7H-cyclohepta[e]indene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.4423    1.3567    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.3114    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4566    2.3761   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -0.0395    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.0680    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -2.2682   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.2934   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -2.0278   -0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6582   -2.7541   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.5489    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -2.0638    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.5441    0.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8144   -0.2810    2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    0.0410   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    1.1163   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    2.0193   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    2.0682   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    3.0880   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    3.8718   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    1.2007    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -0.2063    0.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611   -0.4766   -0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -0.5270   -0.5484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4096   -0.2055   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    1.1157    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    0.6344    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    2.4040    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.6088    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    2.8974    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    1.9768   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    3.1942   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -1.0073    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -2.9528   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -3.7854   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -2.3069   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -2.3736    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -3.6697    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -2.5891    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2022   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -0.4314    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -0.9957    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.7446    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    1.4022   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.7522   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    3.1752   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.1965    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.5948    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.8762    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.2285   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.4231   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  6
 23  4  1  0
 23  8  1  0
 21 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  1
 22 49  1  0
 24 50  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      -3.442   1.357   1.867  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.265   1.311   0.920  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.457   2.376  -0.104  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.064  -0.040   0.359  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.880  -1.068   0.619  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.445  -2.268  -0.061  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.101  -3.293  -0.292  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.037  -2.028  -0.433  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.658  -2.754  -1.667  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.202  -2.549   0.720  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.187  -2.064   0.538  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.262  -0.544   0.761  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.814  -0.281   2.161  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.339   0.041  -0.243  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.579   1.116  -0.975  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.706   2.019  -1.058  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.779   2.068  -0.289  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.774   3.088  -0.595  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.586   3.872  -1.560  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.083   1.201   0.851  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.692  -0.206   0.541  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.061  -0.477  -0.774  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.995  -0.527  -0.548  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.410  -0.206  -1.845  0.00  0.00           O+0
HETATM   25  H   UNK     0      -4.367   1.116   1.292  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.354   0.634   2.698  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.556   2.404   2.202  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.369   1.609   1.538  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.425   2.897   0.039  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.495   1.977  -1.150  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.682   3.194  -0.031  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.769  -1.007   1.269  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.598  -2.953  -2.250  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.294  -3.785  -1.387  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.127  -2.307  -2.273  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.643  -2.374   1.699  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.179  -3.670   0.586  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.953  -2.589   1.121  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.463  -2.202  -0.537  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.304  -0.431   2.217  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.333  -0.996   2.835  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.986   0.745   2.516  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.225   1.402  -1.670  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.685   2.752  -1.841  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.665   3.175  -0.006  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.207   1.196   0.973  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.693   1.595   1.798  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.306  -0.876   1.181  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.697  -1.228  -0.855  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.762  -0.423  -2.531  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    4   28                                             
CONECT    3    2   29   30   31                                             
CONECT    4    2    5   23                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   23                                             
CONECT    9    8   33   34   35                                             
CONECT   10    8   11   36   37                                             
CONECT   11   10   12   38   39                                             
CONECT   12   11   13   14   21                                             
CONECT   13   12   40   41   42                                             
CONECT   14   12   15   23                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18                                                            
CONECT   20   17   21   46   47                                             
CONECT   21   20   22   12   48                                             
CONECT   22   21   49                                                       
CONECT   23   14   24    4    8                                             
CONECT   24   23   50                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    5                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -3.4423    1.3567    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.3114    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4566    2.3761   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -0.0395    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.0680    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -2.2682   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.2934   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -2.0278   -0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6582   -2.7541   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.5489    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -2.0638    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.5441    0.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8144   -0.2810    2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    0.0410   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    1.1163   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    2.0193   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    2.0682   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    3.0880   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    3.8718   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    1.2007    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -0.2063    0.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611   -0.4766   -0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -0.5270   -0.5484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4096   -0.2055   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    1.1157    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    0.6344    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    2.4040    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.6088    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    2.8974    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    1.9768   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    3.1942   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -1.0073    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -2.9528   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -3.7854   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -2.3069   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -2.3736    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -3.6697    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -2.5891    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2022   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -0.4314    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -0.9957    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.7446    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    1.4022   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.7522   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    3.1752   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.1965    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.5948    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -0.8762    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.2285   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.4231   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  6
 23  4  1  0
 23  8  1  0
 21 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  1
 22 49  1  0
 24 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4,14-Dihydroxy-1-oxocyantha-2,5(10),11-triene-12-carbaldehyde	MeSH

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

(3aR,5aR,6S,10bR)-6,10b-dihydroxy-3a,5a-dimethyl-3-oxo-1-(propan-2-yl)-3H,3aH,4H,5H,5aH,6H,7H,10bH-cyclohepta[e]indene-8-carbaldehyde

Traditional Name

(3aR,5aR,6S,10bR)-6,10b-dihydroxy-1-isopropyl-3a,5a-dimethyl-3-oxo-4H,5H,6H,7H-cyclohepta[e]indene-8-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(=O)[C@]2(C)CC[C@@]3(C)[C@@H](O)CC(C=O)=CC=C3[C@]12O

InChI Identifier

InChI=1S/C20H26O4/c1-12(2)14-10-17(23)19(4)8-7-18(3)15(20(14,19)24)6-5-13(11-21)9-16(18)22/h5-6,10-12,16,22,24H,7-9H2,1-4H3/t16-,18+,19-,20+/m0/s1

InChI Key

KGWCGHWCRHXTPS-OJAHFUOMSA-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 cyrneus	NPAtlas	16881016

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
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.86	ALOGPS
logP	2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3	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	2	ChemAxon
Refractivity	94.54 m³·mol⁻¹	ChemAxon
Polarizability	35.72 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

NPA007908

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10172892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12000425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Marcotullio MC, Pagiott R, Maltese F, Obara Y, Hoshino T, Nakahata N, Curini M: Neurite outgrowth activity of cyathane diterpenes from Sarcodon cyrneus, cyrneines A and B. Planta Med. 2006 Jul;72(9):819-23. doi: 10.1055/s-2006-946681. [PubMed:16881016 ]

Showing NP-Card for Cyrneine B (NP0006488)

MOL for NP0006488 (Cyrneine B)

3D MOL for NP0006488 (Cyrneine B)

3D SDF for NP0006488 (Cyrneine B)

3D-SDF for NP0006488 (Cyrneine B)

PDB for NP0006488 (Cyrneine B)

3D PDB for NP0006488 (Cyrneine B)

SMILES for NP0006488 (Cyrneine B)

INCHI for NP0006488 (Cyrneine B)

Structure for NP0006488 (Cyrneine B)

3D Structure for NP0006488 (Cyrneine B)