NP-MRD: Showing NP-Card for fortunin H (NP0033943)

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Record Information

Version

2.0

Created at

2021-06-20 17:49:01 UTC

Updated at

2021-06-30 00:04:01 UTC

NP-MRD ID

NP0033943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fortunin H

Provided By

JEOL Database JEOL Logo

Description

Fortunin H belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. fortunin H is found in Cryptomeria japonica and Cryptomeria fortunei. fortunin H was first documented in 2008 (Yao, S., et al.). Based on a literature review very few articles have been published on Fortunin H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119493D          

 51 54  0  0  0  0            999 V2000
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    2.4724   -3.2361    0.6808 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202119493D          

 51 54  0  0  0  0            999 V2000
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   -1.8568   -0.3446    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    0.4400    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    1.2667   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 14 13  1  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
  4  2  1  0  0  0  0
 11  7  1  0  0  0  0
  2  1  1  0  0  0  0
 23 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21  6  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 17  1  1  0  0  0
 11 13  1  0  0  0  0
 11 12  1  1  0  0  0
  7  6  2  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 20 19  1  0  0  0  0
  6  5  1  0  0  0  0
 23 51  1  6  0  0  0
 18 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 20 48  1  1  0  0  0
 21 49  1  6  0  0  0
  5 31  1  0  0  0  0
  8 32  1  0  0  0  0
  2 27  1  6  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 10 33  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)12-8-13-14(9-15(12)21)20(4)7-5-6-19(3)10-23-17(16(13)22)18(19)20/h8-9,11,16-18,21-22H,5-7,10H2,1-4H3/t16-,17+,18+,19+,20-/m1/s1

> <INCHI_KEY>
DMXKXBFFJSYDLG-JAZQRGJZSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5893370263281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,8R,9R,12R,16R)-1,12-dimethyl-5-(propan-2-yl)-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5-triene-4,8-diol

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.9066782789999985

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.606810581856244

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.970406643281217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4617529059013448

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
90.77229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8R,9R,12R,16R)-5-isopropyl-1,12-dimethyl-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5-triene-4,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.6506   -3.2262    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -3.2361    0.6808 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5385   -4.3708    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -1.8892    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.3726    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -0.1249    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    0.6340   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.1146   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -1.1237   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -1.5969   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    2.0280   -1.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4003    3.0581   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.2689   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    3.4629   -3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    3.4688   -3.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    3.3053   -1.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3922    4.6304   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    2.8160   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    2.0442    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    1.7684    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1309    0.3034    0.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3057    0.0941    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    2.0797   -1.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -4.1744    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -3.0838    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -2.4216    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -3.4603    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -4.3855   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -5.3408    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -4.2756    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -1.9481    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    0.6888   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.9434   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    4.0811   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    2.8717   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    3.0210    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    1.3684   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    2.4222   -3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    3.4560   -4.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    4.3980   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    2.6460   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    4.3928   -3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    4.5127    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    5.1096   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    5.3540   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    2.1400   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    3.6205   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    2.4262    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -0.3446    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    0.4400    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    1.2667   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 14 15  1  0
  4  9  1  0
 14 13  1  0
  9  8  2  0
  8  7  1  0
 15 16  1  0
  4  2  1  0
 11  7  1  0
  2  1  1  0
 23 20  1  0
  2  3  1  0
 20 21  1  0
  9 10  1  0
 21  6  1  0
 16 18  1  0
 16 23  1  0
 16 17  1  1
 11 13  1  0
 11 12  1  1
  7  6  2  0
 21 22  1  0
 11 23  1  0
 20 19  1  0
  6  5  1  0
 23 51  1  6
 18 19  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 13 37  1  0
 13 38  1  0
 20 48  1  1
 21 49  1  6
  5 31  1  0
  8 32  1  0
  2 27  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 10 33  1  0
 18 46  1  0
 18 47  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 22 50  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       2.651  -3.226   2.202  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.472  -3.236   0.681  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.539  -4.371   0.249  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.988  -1.889   0.167  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.746  -1.373   0.573  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.267  -0.125   0.124  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.059   0.634  -0.782  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.304   0.115  -1.183  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.753  -1.124  -0.716  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.968  -1.597  -1.128  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.612   2.028  -1.281  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.400   3.058  -0.450  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.852   2.269  -2.804  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.060   3.463  -3.395  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.449   3.469  -3.058  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.680   3.305  -1.551  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.392   4.630  -0.821  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.068   2.816  -1.100  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.856   2.044   0.123  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.435   1.768   0.242  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.131   0.303   0.569  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.306   0.094   1.972  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.900   2.080  -1.122  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.079  -4.174   2.545  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.700  -3.084   2.727  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.327  -2.422   2.511  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.456  -3.460   0.252  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.419  -4.386  -0.840  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.946  -5.341   0.555  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.542  -4.276   0.694  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.126  -1.948   1.260  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.933   0.689  -1.857  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.378  -0.943  -1.717  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.262   4.081  -0.799  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.480   2.872  -0.509  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.133   3.021   0.612  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.562   1.368  -3.363  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.918   2.422  -3.010  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.177   3.456  -4.486  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.516   4.398  -3.050  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.928   2.646  -3.605  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.910   4.393  -3.427  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.339   4.513   0.266  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.470   5.110  -1.152  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.191   5.354  -1.026  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.526   2.140  -1.831  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.779   3.620  -0.888  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.047   2.426   1.028  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.857  -0.345   0.061  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.193   0.440   2.179  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.278   1.267  -1.776  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3   27                                             
CONECT    3    2   28   29   30                                             
CONECT    4    5    9    2                                                  
CONECT    5    4    6   31                                                  
CONECT    6   21    7    5                                                  
CONECT    7    8   11    6                                                  
CONECT    8    9    7   32                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   33                                                       
CONECT   11    7   13   12   23                                             
CONECT   12   11   34   35   36                                             
CONECT   13   14   11   37   38                                             
CONECT   14   15   13   39   40                                             
CONECT   15   14   16   41   42                                             
CONECT   16   15   18   23   17                                             
CONECT   17   16   43   44   45                                             
CONECT   18   16   19   46   47                                             
CONECT   19   20   18                                                       
CONECT   20   23   21   19   48                                             
CONECT   21   20    6   22   49                                             
CONECT   22   21   50                                                       
CONECT   23   20   16   11   51                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    2.6506   -3.2262    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -3.2361    0.6808 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5385   -4.3708    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -1.8892    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.3726    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -0.1249    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    0.6340   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.1146   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -1.1237   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -1.5969   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    2.0280   -1.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4003    3.0581   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.2689   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    3.4629   -3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    3.4688   -3.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    3.3053   -1.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3922    4.6304   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    2.8160   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    2.0442    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    1.7684    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1309    0.3034    0.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3057    0.0941    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    2.0797   -1.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -4.1744    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -3.0838    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -2.4216    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -3.4603    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -4.3855   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -5.3408    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -4.2756    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -1.9481    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    0.6888   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.9434   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    4.0811   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    2.8717   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    3.0210    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    1.3684   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    2.4222   -3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    3.4560   -4.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    4.3980   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    2.6460   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    4.3928   -3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    4.5127    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    5.1096   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    5.3540   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    2.1400   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    3.6205   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    2.4262    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -0.3446    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    0.4400    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    1.2667   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 14 15  1  0
  4  9  1  0
 14 13  1  0
  9  8  2  0
  8  7  1  0
 15 16  1  0
  4  2  1  0
 11  7  1  0
  2  1  1  0
 23 20  1  0
  2  3  1  0
 20 21  1  0
  9 10  1  0
 21  6  1  0
 16 18  1  0
 16 23  1  0
 16 17  1  1
 11 13  1  0
 11 12  1  1
  7  6  2  0
 21 22  1  0
 11 23  1  0
 20 19  1  0
  6  5  1  0
 23 51  1  6
 18 19  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 13 37  1  0
 13 38  1  0
 20 48  1  1
 21 49  1  6
  5 31  1  0
  8 32  1  0
  2 27  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 10 33  1  0
 18 46  1  0
 18 47  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 22 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(1S,8R,9R,12R,16R)-1,12-dimethyl-5-(propan-2-yl)-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5-triene-4,8-diol

Traditional Name

(1S,8R,9R,12R,16R)-5-isopropyl-1,12-dimethyl-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2(7),3,5-triene-4,8-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]13[H]

InChI Identifier

InChI=1S/C20H28O3/c1-11(2)12-8-13-14(9-15(12)21)20(4)7-5-6-19(3)10-23-17(16(13)22)18(19)20/h8-9,11,16-18,21-22H,5-7,10H2,1-4H3/t16-,17+,18+,19+,20-/m1/s1

InChI Key

DMXKXBFFJSYDLG-JAZQRGJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptomeria japonica	LOTUS Database	35616633
Cryptomeria japonica var. sinensis	JEOL database	Yao, S., et al, J. Nat. Prod. 71, 1242 (2008)

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
Phenanthrene
Naphthofuran
Tetralin
Cumene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxolane
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.72	ALOGPS
logP	3.91	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.77 m³·mol⁻¹	ChemAxon
Polarizability	36.59 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

77412804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24971229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yao, S., et al. (2008). Yao, S., et al, J. Nat. Prod. 71, 1242 (2008). J. Nat. Prod..

Showing NP-Card for fortunin H (NP0033943)

MOL for NP0033943 (fortunin H)

3D MOL for NP0033943 (fortunin H)

3D SDF for NP0033943 (fortunin H)

3D-SDF for NP0033943 (fortunin H)

PDB for NP0033943 (fortunin H)

3D PDB for NP0033943 (fortunin H)

SMILES for NP0033943 (fortunin H)

INCHI for NP0033943 (fortunin H)

Structure for NP0033943 (fortunin H)

3D Structure for NP0033943 (fortunin H)