NP-MRD: Showing NP-Card for Hanagokenol B (NP0007491)

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Record Information

Version

2.0

Created at

2020-12-09 04:21:32 UTC

Updated at

2021-07-15 16:57:44 UTC

NP-MRD ID

NP0007491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hanagokenol B

Provided By

NPAtlas

Description

Hanagokenol B is found in Cladonia rangiferina. Hanagokenol B was first documented in 2008 (PMID: 18175983). Based on a literature review very few articles have been published on Hanagokenol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118403D          

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   -1.4247    0.7501    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    1.3419    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    2.5143    1.8246 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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  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  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24  4  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  5 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 22 49  1  1  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C([H])=C(O[H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])OC(=O)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-11(2)12-8-13(17(22)23)14(9-15(12)21)20(4)7-5-6-19(3)10-25-18(24)16(19)20/h8-9,11,16,21H,5-7,10H2,1-4H3,(H,22,23)/t16-,19-,20+/m0/s1

> <INCHI_KEY>
XEYFSNHIPLMFRB-FFZOFVMBSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43022630080054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3aR,4S,7aR)-4,7a-dimethyl-3-oxo-octahydro-2-benzofuran-4-yl]-4-hydroxy-5-(propan-2-yl)benzoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.1808196136666655

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.083043204471462

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.161198703068336

> <JCHEM_PKA_STRONGEST_BASIC>
-5.824298506791888

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
93.69869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3aR,4S,7aR)-4,7a-dimethyl-3-oxo-tetrahydro-1H-2-benzofuran-4-yl]-4-hydroxy-5-isopropylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2382    0.9668   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.2472    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8776    0.4501    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.0829   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -0.9591   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -1.2345   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -2.3676   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.9519   -1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -2.9774   -2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -0.4143   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -0.6416   -0.4017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6691   -0.6537   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.6812    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.6768    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.3625    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.6106    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1855    0.5088   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    2.0763    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.7238   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    1.8468   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    2.0894   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.6534    0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7467    0.6237    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    0.8650    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.9345    1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    1.8454   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    1.3366   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    0.3904   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -0.8863   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111    0.9273    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.5376    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    1.1012    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656   -1.5975   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -2.3346   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.3871   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.5849   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.3399   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -1.5406    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -2.6933    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -2.2194    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -2.3120    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914   -0.5178    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.0194    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.4498   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.6778   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    1.3826   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    2.4197    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    2.2557    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.7501    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    1.3419    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    2.5143    1.8246 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24  4  1  0
 22 11  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 22 49  1  1
 23 50  1  0
 25 51  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       5.238   0.967  -0.946  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.517   0.247   0.137  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.878   0.450   1.548  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.040   0.083  -0.139  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.559  -0.959  -0.892  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.183  -1.234  -1.014  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.808  -2.368  -1.774  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.266  -2.952  -1.886  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.825  -2.977  -2.567  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.284  -0.414  -0.347  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.205  -0.642  -0.402  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.669  -0.654  -1.809  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.569  -1.681   0.561  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.992  -1.677   1.062  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.571  -0.363   1.440  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.292   0.611   0.337  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.186   0.509  -0.824  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.464   2.076   0.802  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.657   2.724  -0.202  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.641   1.847  -0.589  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.740   2.089  -1.454  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.817   0.653   0.165  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.747   0.624   0.402  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.120   0.865   0.500  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.588   1.935   1.251  0.00  0.00           O+0
HETATM   26  H   UNK     0       5.805   1.845  -0.534  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.462   1.337  -1.677  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.973   0.390  -1.520  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.903  -0.886  -0.073  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.911   0.927   1.544  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.055  -0.538   2.050  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.277   1.101   2.178  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.266  -1.597  -1.423  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.345  -2.335  -3.212  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.385  -1.387  -2.131  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.752  -0.585  -2.498  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.150   0.340  -2.122  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.956  -1.541   1.541  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.334  -2.693   0.271  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.662  -2.219   0.342  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.005  -2.312   1.969  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.691  -0.518   1.459  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.289   0.019   2.430  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.289  -0.450  -1.312  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.233   0.678  -0.397  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.105   1.383  -1.515  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.482   2.420   0.620  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.077   2.256   1.795  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.425   0.750   1.196  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.129   1.342   0.973  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.994   2.514   1.825  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    4   29                                             
CONECT    3    2   30   31   32                                             
CONECT    4    2    5   24                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   34                                                       
CONECT   10    6   11   23                                                  
CONECT   11   10   12   13   22                                             
CONECT   12   11   35   36   37                                             
CONECT   13   11   14   38   39                                             
CONECT   14   13   15   40   41                                             
CONECT   15   14   16   42   43                                             
CONECT   16   15   17   18   22                                             
CONECT   17   16   44   45   46                                             
CONECT   18   16   19   47   48                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   11   16   49                                             
CONECT   23   10   24   50                                                  
CONECT   24   23   25    4                                                  
CONECT   25   24   51                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
    5.2382    0.9668   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.2472    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8776    0.4501    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.0829   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -0.9591   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -1.2345   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -2.3676   -1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.9519   -1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -2.9774   -2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -0.4143   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047   -0.6416   -0.4017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6691   -0.6537   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.6812    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.6768    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.3625    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.6106    0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1855    0.5088   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    2.0763    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.7238   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    1.8468   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    2.0894   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.6534    0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7467    0.6237    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    0.8650    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.9345    1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    1.8454   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    1.3366   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    0.3904   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -0.8863   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111    0.9273    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.5376    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    1.1012    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656   -1.5975   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -2.3346   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.3871   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -0.5849   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.3399   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -1.5406    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -2.6933    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -2.2194    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -2.3120    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914   -0.5178    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.0194    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.4498   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.6778   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    1.3826   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    2.4197    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    2.2557    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.7501    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    1.3419    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    2.5143    1.8246 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24  4  1  0
 22 11  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 22 49  1  1
 23 50  1  0
 25 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(3AR,4S,7ar)-4,7a-dimethyl-3-oxo-octahydro-2-benzofuran-4-yl]-4-hydroxy-5-(propan-2-yl)benzoate	Generator

Chemical Formula

C₂₀H₂₆O₅

Average Mass

346.4230 Da

Monoisotopic Mass

346.17802 Da

IUPAC Name

2-[(3aR,4S,7aR)-4,7a-dimethyl-3-oxo-octahydro-2-benzofuran-4-yl]-4-hydroxy-5-(propan-2-yl)benzoic acid

Traditional Name

2-[(3aR,4S,7aR)-4,7a-dimethyl-3-oxo-tetrahydro-1H-2-benzofuran-4-yl]-4-hydroxy-5-isopropylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C=C(C(=C1)C(O)=O)[C@@]1(C)CCC[C@@]2(C)COC(=O)[C@H]12

InChI Identifier

InChI=1S/C20H26O5/c1-11(2)12-8-13(17(22)23)14(9-15(12)21)20(4)7-5-6-19(3)10-25-18(24)16(19)20/h8-9,11,16,21H,5-7,10H2,1-4H3,(H,22,23)/t16-,19-,20+/m0/s1

InChI Key

XEYFSNHIPLMFRB-FFZOFVMBSA-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
Cladonia rangiferina	NPAtlas	18175983

Chemical Taxonomy

Classification

Not classified

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	4.02	ALOGPS
logP	4.18	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.7 m³·mol⁻¹	ChemAxon
Polarizability	37.43 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

NPA005107

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030454

Chemspider ID

78436853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24757904

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa K, Kokudo N, Tanaka M, Nakano T, Shibata H, Aragaki N, Higuchi T, Hashimoto T: Novel abietane diterpenoids and aromatic compounds from Cladonia rangiferina and their antimicrobial activity against antibiotics resistant bacteria. Chem Pharm Bull (Tokyo). 2008 Jan;56(1):89-92. doi: 10.1248/cpb.56.89. [PubMed:18175983 ]

Showing NP-Card for Hanagokenol B (NP0007491)

MOL for NP0007491 (Hanagokenol B)

3D MOL for NP0007491 (Hanagokenol B)

3D SDF for NP0007491 (Hanagokenol B)

3D-SDF for NP0007491 (Hanagokenol B)

PDB for NP0007491 (Hanagokenol B)

3D PDB for NP0007491 (Hanagokenol B)

SMILES for NP0007491 (Hanagokenol B)

INCHI for NP0007491 (Hanagokenol B)

Structure for NP0007491 (Hanagokenol B)

3D Structure for NP0007491 (Hanagokenol B)