NP-MRD: Showing NP-Card for Blazeispirol G (NP0004381)

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Record Information

Version

2.0

Created at

2020-12-09 01:51:39 UTC

Updated at

2021-07-15 16:49:02 UTC

NP-MRD ID

NP0004381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blazeispirol G

Provided By

NPAtlas

Description

(1'R,2S,3R,4S,8'R,10'R,11'R,12'S)-5'-methoxy-4,5,5,6',10',12'-hexamethyl-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0¹,¹⁰.0²,⁷]Hexadecane]-2'(7'),3',5'-triene-3,8'-diol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Blazeispirol G is found in Agaricus blazei and Agaricus blazei Murill . Based on a literature review very few articles have been published on (1'R,2S,3R,4S,8'R,10'R,11'R,12'S)-5'-methoxy-4,5,5,6',10',12'-hexamethyl-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0¹,¹⁰.0²,⁷]Hexadecane]-2'(7'),3',5'-triene-3,8'-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118063D          

 66 70  0  0  0  0            999 V2000
    5.0541    3.1921    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    2.3191    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    1.7363    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    2.0179    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.4240    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    0.5569   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.2751   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.8641   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    0.5701   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -0.6339   -1.8841 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118063D          

 66 70  0  0  0  0            999 V2000
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  8  3  1  0  0  0  0
 18 13  1  0  0  0  0
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 18  6  1  0  0  0  0
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  5 35  1  0  0  0  0
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 30 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[C@@]11O[C@@]23C4=C([H])C([H])=C(OC([H])([H])[H])C(=C4[C@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C3([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-13-19(28-7)9-8-17-20(13)18(26)12-23(6)16-10-11-24(17,23)30-25(14(16)2)21(27)15(3)22(4,5)29-25/h8-9,14-16,18,21,26-27H,10-12H2,1-7H3/t14-,15-,16+,18+,21+,23+,24-,25-/m0/s1

> <INCHI_KEY>
MZTFHKCGOTZMAW-TUHYAZFOSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.558

> <EXACT_MASS>
416.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.029813688195375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2S,3R,4S,8'R,10'R,11'R,12'S)-5'-methoxy-4,5,5,6',10',12'-hexamethyl-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane]-2',4',6'-triene-3,8'-diol

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.056994296999999

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.352550026092256

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.941009507374037

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0898301143765794

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
114.6213

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3R,4S,8'R,10'R,11'R,12'S)-5'-methoxy-4,5,5,6',10',12'-hexamethyl-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane]-2',4',6'-triene-3,8'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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  9 38  1  0
 10 39  1  1
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  6
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  1
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  1
 30 64  1  0
 30 65  1  0
 30 66  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       5.054   3.192   2.433  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.136   2.319   1.331  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.985   1.736   0.849  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.786   2.018   1.449  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.653   1.424   0.949  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.637   0.557  -0.124  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.857   0.275  -0.729  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.004   0.864  -0.238  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.313   0.570  -0.877  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.981  -0.634  -1.884  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.372   0.170  -2.981  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.747  -1.404  -2.197  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.724  -1.450  -1.119  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.030  -2.401  -0.006  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.617  -1.793  -1.787  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.911  -0.540  -2.559  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.139   0.586  -1.871  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.381  -0.059  -0.625  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.548  -0.027   0.354  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.711  -0.701   0.168  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.661   0.143  -0.355  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.324   0.769   0.666  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.799   0.366   0.586  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.276   2.296   0.541  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.714   0.359   1.969  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.678   0.301   3.106  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.193  -1.036   1.591  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.269  -1.878   1.591  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.596  -1.969  -0.624  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.902  -2.398  -1.235  0.00  0.00           C+0
HETATM   31  H   UNK     0       4.335   4.025   2.217  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.079   3.623   2.614  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.723   2.652   3.333  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.744   2.706   2.312  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.718   1.661   1.439  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.463  -0.529  -0.892  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.129   1.100  -0.361  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.285   0.973  -1.910  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.812  -1.359  -1.749  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.475  -0.378  -3.798  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.989  -2.473  -2.470  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.298  -0.976  -3.118  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.120  -2.350   0.214  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.784  -3.442  -0.332  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.514  -2.123   0.929  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.560  -2.699  -2.383  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.643  -0.613  -3.638  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.012  -0.287  -2.560  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.818   1.431  -1.686  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.679   0.969  -2.526  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.006  -0.186  -0.354  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.463   1.256   0.579  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.057  -0.330   1.419  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.181   2.652  -0.029  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.369   2.780   1.545  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.405   2.638  -0.021  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.822   0.987   2.155  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.090   0.506   4.048  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.469   1.069   3.079  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.075  -0.731   3.239  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.356  -1.342   2.222  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.247  -2.415   2.422  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.221  -2.799  -0.008  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.388  -1.610  -1.838  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.631  -2.788  -0.531  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.653  -3.251  -1.934  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   36   37   38                                             
CONECT   10    7   11   12   39                                             
CONECT   11   10   40                                                       
CONECT   12   10   13   41   42                                             
CONECT   13   12   14   15   18                                             
CONECT   14   13   43   44   45                                             
CONECT   15   13   16   29   46                                             
CONECT   16   15   17   47   48                                             
CONECT   17   16   18   49   50                                             
CONECT   18   17   19   13    6                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   29   27                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   51   52   53                                             
CONECT   24   22   54   55   56                                             
CONECT   25   22   26   27   57                                             
CONECT   26   25   58   59   60                                             
CONECT   27   25   28   20   61                                             
CONECT   28   27   62                                                       
CONECT   29   20   30   15   63                                             
CONECT   30   29   64   65   66                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
    5.0541    3.1921    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    2.3191    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    1.7363    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    2.0179    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.4240    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    0.5569   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.2751   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.8641   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    0.5701   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -0.6339   -1.8841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3718    0.1695   -2.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.4038   -2.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -1.4502   -1.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0305   -2.4010   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -1.7930   -1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9114   -0.5404   -2.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.5864   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -0.0592   -0.6250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5476   -0.0269    0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -0.7012    0.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6612    0.1432   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    0.7689    0.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7988    0.3662    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    2.2958    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    0.3590    1.9689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6777    0.3011    3.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -1.0365    1.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2693   -1.8778    1.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -1.9688   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9018   -2.3983   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    4.0250    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    3.6230    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    2.6516    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    2.7056    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    1.6608    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -0.5288   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291    1.0997   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.9727   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -1.3592   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.3776   -3.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -2.4727   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.9756   -3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -2.3500    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -3.4417   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -2.1231    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -2.6994   -2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -0.6133   -3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.2866   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    1.4306   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    0.9693   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059   -0.1862   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627    1.2561    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572   -0.3299    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    2.6523   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    2.7797    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    2.6377   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.9865    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.5056    4.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    1.0686    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -0.7306    3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -1.3420    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -2.4153    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -2.7990   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -1.6097   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -2.7881   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -3.2508   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 20 29  1  0
 29 30  1  0
  8  3  1  0
 18 13  1  0
 27 20  1  0
 18  6  1  0
 29 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  6
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  1
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  1
 30 64  1  0
 30 65  1  0
 30 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₅

Average Mass

416.5580 Da

Monoisotopic Mass

416.25627 Da

IUPAC Name

(1'R,2S,3R,4S,8'R,10'R,11'R,12'S)-5'-methoxy-4,5,5,6',10',12'-hexamethyl-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane]-2',4',6'-triene-3,8'-diol

Traditional Name

(1'R,2S,3R,4S,8'R,10'R,11'R,12'S)-5'-methoxy-4,5,5,6',10',12'-hexamethyl-14'-oxaspiro[oxolane-2,13'-tetracyclo[9.3.2.0^{1,10}.0^{2,7}]hexadecane]-2',4',6'-triene-3,8'-diol

CAS Registry Number

Not Available

SMILES

COC1=C(C)C2=C(C=C1)[C@]13CC[C@H]([C@H](C)[C@]4(OC(C)(C)[C@@H](C)[C@H]4O)O1)[C@@]3(C)C[C@H]2O

InChI Identifier

InChI=1S/C25H36O5/c1-13-19(28-7)9-8-17-20(13)18(26)12-23(6)16-10-11-24(17,23)30-25(14(16)2)21(27)15(3)22(4,5)29-25/h8-9,14-16,18,21,26-27H,10-12H2,1-7H3/t14-,15-,16+,18+,21+,23+,24-,25-/m0/s1

InChI Key

MZTFHKCGOTZMAW-TUHYAZFOSA-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
Agaricus blazei	NPAtlas	12409027
Agaricus blazei Murill	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Tetralin
Anisole
Alkyl aryl ether
Ketal
Oxepane
Benzenoid
Oxane
Pyran
Oxolane
Secondary alcohol
Acetal
Oxacycle
Ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	3.73	ALOGPS
logP	4.06	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	114.62 m³·mol⁻¹	ChemAxon
Polarizability	47.03 Å³	ChemAxon
Number of Rings	5	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

NPA016434

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101213279

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Blazeispirol G (NP0004381)

MOL for NP0004381 (Blazeispirol G)

3D MOL for NP0004381 (Blazeispirol G)

3D SDF for NP0004381 (Blazeispirol G)

3D-SDF for NP0004381 (Blazeispirol G)

PDB for NP0004381 (Blazeispirol G)

3D PDB for NP0004381 (Blazeispirol G)

SMILES for NP0004381 (Blazeispirol G)

INCHI for NP0004381 (Blazeispirol G)

Structure for NP0004381 (Blazeispirol G)

3D Structure for NP0004381 (Blazeispirol G)