NP-MRD: Showing NP-Card for hirsutellone A (NP0027837)

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Record Information

Version

2.0

Created at

2021-06-19 19:53:09 UTC

Updated at

2021-06-29 23:54:12 UTC

NP-MRD ID

NP0027837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hirsutellone A

Provided By

JEOL Database JEOL Logo

Description

hirsutellone A is found in Hirsutella nivea and Hirsutella nivea BCC 2594. hirsutellone A was first documented in 2005 (Isaka, M., et al.). Based on a literature review very few articles have been published on (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-19-hydroxy-7-methyl-2-oxa-18-azahexacyclo[20.2.2.1³,¹⁰.0⁴,⁹.0¹⁶,²⁰.0¹⁴,²⁷]Heptacosa-1(24),11,18,22,25-pentaene-15,17-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121533D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192121533D          

 64 69  0  0  0  0            999 V2000
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  3  8  1  0  0  0  0
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 33  6  1  0  0  0  0
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  7  6  1  0  0  0  0
  3  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0027837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@@]1([H])C([H])=C([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]3([H])OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@]4([H])C(=O)N([H])C(=O)[C@@]4([H])C(=O)[C@]1([H])[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO4/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)26-23(18)22(16)25(30)24-21(27(31)29-28(24)32)13-15-5-8-17(33-26)9-6-15/h3,5-9,11,14,16,18-24,26H,1,4,10,12-13H2,2H3,(H,29,31,32)/t14-,16+,18+,19-,20+,21+,22+,23+,24-,26+/m1/s1

> <INCHI_KEY>
ZEHNBMLTLKOFTM-KGWAGKIFSA-N

> <FORMULA>
C28H31NO4

> <MOLECULAR_WEIGHT>
445.559

> <EXACT_MASS>
445.225308482

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.89720477473935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.1^{3,10}.0^{4,9}.0^{16,20}.0^{14,27}]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
4.342816498333335

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.273815607492978

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.74003720653809

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857553440398298

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
125.56620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.1^{3,10}.0^{4,9}.0^{16,20}.0^{14,27}]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.011  -0.539   3.996  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.037  -0.824   2.687  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.165  -1.270   1.871  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.016  -2.761   1.645  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.218  -3.330   0.455  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.305  -2.522  -0.792  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.579  -1.010  -0.543  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.373  -0.438   0.547  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.164   1.068   0.852  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.940   1.591   0.665  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.341   1.894   1.407  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.546   1.812   2.892  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.828   0.807   3.524  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.507   3.050   3.438  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.423   4.040   2.520  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.538   5.229   2.762  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.186   3.431   1.170  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.143   4.045   0.120  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.962   3.271  -1.164  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.718   3.334  -1.803  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.241   2.206  -2.449  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.018   1.054  -2.442  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.366   1.105  -2.099  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.854   2.235  -1.460  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.520  -0.192  -2.663  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.728  -0.482  -2.006  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.270  -1.717  -2.782  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.548  -1.569  -3.592  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.837  -2.904  -4.303  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.819  -4.131  -3.360  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.921  -5.428  -4.162  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.580  -4.163  -2.432  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.467  -2.817  -1.734  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.097  -0.610   4.578  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.915  -0.237   4.516  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.992  -0.754   2.167  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.075  -1.154   2.468  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.092  -3.396   2.527  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.299  -4.411   0.381  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.649  -2.652  -1.322  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.593  -0.912  -0.121  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.405  -0.570   0.200  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.266   1.520   0.962  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.663   3.224   4.418  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.152   3.687   0.905  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.184   4.003   0.462  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.910   5.104  -0.045  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.042   4.170  -1.632  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.777   2.204  -2.826  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.987   0.218  -2.191  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.852   2.209  -1.028  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.449   0.340  -2.060  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.488  -2.040  -3.489  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.390  -1.300  -2.944  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.440  -0.772  -4.336  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.809  -2.840  -4.807  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.086  -3.047  -5.092  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.711  -4.066  -2.721  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.055  -5.556  -4.821  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.823  -5.431  -4.782  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.969  -6.294  -3.494  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.689  -4.968  -1.696  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.673  -4.375  -3.012  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.410  -2.659  -1.187  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    3    1   36                                                  
CONECT    3    8    2    4   37                                             
CONECT    4    5    3   38                                                  
CONECT    5    6    4   39                                                  
CONECT    6   33    7    5   40                                             
CONECT    7    6   26   41    8                                             
CONECT    8    3    9    7   42                                             
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   17   12   43                                             
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12   44                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18   45                                             
CONECT   18   17   19   46   47                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   48                                                  
CONECT   21   20   22   49                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   50                                                  
CONECT   24   23   19   51                                                  
CONECT   25   26   22                                                       
CONECT   26   25    7   27   52                                             
CONECT   27   28   26   33   53                                             
CONECT   28   27   29   54   55                                             
CONECT   29   28   30   56   57                                             
CONECT   30   29   32   31   58                                             
CONECT   31   30   59   60   61                                             
CONECT   32   33   30   62   63                                             
CONECT   33    6   32   64   27                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
   -1.0111   -0.5390    3.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -0.8240    2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -1.2702    1.8707 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0164   -2.7614    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -3.3297    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.5218   -0.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5792   -1.0099   -0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3726   -0.4377    0.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1644    1.0679    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    1.5905    0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    1.8940    1.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5464    1.8119    2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.8069    3.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    3.0502    3.4375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    4.0396    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379    5.2294    2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    3.4312    1.1696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1428    4.0449    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    3.2714   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    3.3344   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    2.2057   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.0537   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.1054   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    2.2345   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.1915   -2.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.4815   -2.0055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2697   -1.7170   -2.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5477   -1.5691   -3.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -2.9041   -4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -4.1315   -3.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9205   -5.4277   -4.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -4.1630   -2.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -2.8175   -1.7336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0969   -0.6103    4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.2371    4.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -0.7536    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -1.1541    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -3.3957    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -4.4111    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -2.6525   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -0.9122   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.5701    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.5197    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    3.2243    4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    3.6870    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    4.0029    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    5.1040   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    4.1698   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    2.2044   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    0.2181   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    2.2090   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    0.3397   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.0399   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -1.3002   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.7715   -4.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.8399   -4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -3.0470   -5.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -4.0657   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -5.5559   -4.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -5.4311   -4.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -6.2943   -3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -4.9675   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -4.3754   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.6593   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0
 14 15  1  0
 26 25  1  0
 15 17  1  0
  8  9  1  0
  9 11  1  0
 17 11  1  0
 17 18  1  0
 33  6  1  0
 18 19  1  0
 33 32  1  0
 19 20  2  0
 27 28  1  0
 20 21  1  0
 28 29  1  0
 21 22  2  0
 29 30  1  0
 22 23  1  0
 30 32  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
  7  6  1  0
  3  2  1  0
 11 12  1  0
  2  1  2  3
  7 26  1  0
 33 64  1  1
 26 27  1  0
  7 41  1  1
 33 27  1  0
 17 45  1  6
 15 16  2  0
 12 14  1  0
 12 13  2  0
  7  8  1  0
 27 53  1  6
  6  5  1  0
  6 40  1  6
  5  4  2  0
 30 31  1  0
  4  3  1  0
  9 10  2  0
 11 43  1  6
 14 44  1  0
 26 52  1  1
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  1
 32 62  1  0
 32 63  1  0
  5 39  1  0
  4 38  1  0
  3 37  1  1
  8 42  1  6
 18 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
  2 36  1  0
  1 34  1  0
  1 35  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁NO₄

Average Mass

445.5590 Da

Monoisotopic Mass

445.22531 Da

IUPAC Name

(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.1^{3,10}.0^{4,9}.0^{16,20}.0^{14,27}]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

Traditional Name

(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.1^{3,10}.0^{4,9}.0^{16,20}.0^{14,27}]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@@]1([H])C([H])=C([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]3([H])OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@]4([H])C(=O)N([H])C(=O)[C@@]4([H])C(=O)[C@]1([H])[C@]23[H]

InChI Identifier

InChI=1S/C28H31NO4/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)26-23(18)22(16)25(30)24-21(27(31)29-28(24)32)13-15-5-8-17(33-26)9-6-15/h3,5-9,11,14,16,18-24,26H,1,4,10,12-13H2,2H3,(H,29,31,32)/t14-,16+,18+,19-,20+,21+,22+,23+,24-,26+/m1/s1

InChI Key

ZEHNBMLTLKOFTM-KGWAGKIFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Hirsutella nivea	LOTUS Database	35616633
Hirsutella nivea BCC 2594	JEOL database	Isaka, M., et al, Tetrahedron 61, 5577 (2005)

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	3.32	ALOGPS
logP	4.34	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	125.57 m³·mol⁻¹	ChemAxon
Polarizability	48.9 Å³	ChemAxon
Number of Rings	6	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

9714356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11539577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka, M., et al. (2005). Isaka, M., et al, Tetrahedron 61, 5577 (2005). Tetrahedron.

Showing NP-Card for hirsutellone A (NP0027837)

MOL for NP0027837 (hirsutellone A)

3D MOL for NP0027837 (hirsutellone A)

3D SDF for NP0027837 (hirsutellone A)

3D-SDF for NP0027837 (hirsutellone A)

PDB for NP0027837 (hirsutellone A)

3D PDB for NP0027837 (hirsutellone A)

SMILES for NP0027837 (hirsutellone A)

INCHI for NP0027837 (hirsutellone A)

Structure for NP0027837 (hirsutellone A)

3D Structure for NP0027837 (hirsutellone A)