NP-MRD: Showing NP-Card for hirsutalin M (NP0042189)

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Record Information

Version

2.0

Created at

2021-06-20 23:54:51 UTC

Updated at

2021-06-30 00:17:08 UTC

NP-MRD ID

NP0042189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hirsutalin M

Provided By

JEOL Database JEOL Logo

Description

Hirsutalin M belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. hirsutalin M is found in Cladiella hirsuta. hirsutalin M was first documented in 2013 (Chen, B.-W., et al.). Based on a literature review very few articles have been published on Hirsutalin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101543D          

 73 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
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 24 62  1  6
 31 70  1  0
 31 71  1  0
 32 72  1  1
 17 53  1  0
 17 54  1  0
 16 51  1  0
 16 52  1  0
  3 36  1  0
  3 37  1  0
  9 42  1  6
 11 46  1  0
 11 47  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 19 55  1  0
 19 56  1  0
 33 73  1  0
  1 34  1  0
  1 35  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
M  END


  Mrv1652306212101543D          

 73 75  0  0  0  0            999 V2000
   -4.4258   -4.1326   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -4.0715    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -3.5340    1.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9980   -2.0536    1.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0189    3.1471    0.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0459    2.3265    1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    2.9998    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    2.0495    2.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    4.2016    2.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.6871    2.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0473   -1.8417   -1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0381   -3.8493   -4.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.3776   -3.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8448   -3.2620   -3.9417 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1437   -4.5194   -3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -4.0090   -1.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1985   -4.6298   -1.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2694   -4.7890   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 16  8  1  0  0  0  0
 20 57  1  6  0  0  0
  8  7  1  0  0  0  0
  6 39  1  6  0  0  0
  7 20  1  0  0  0  0
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 20 18  1  0  0  0  0
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 18 19  2  3  0  0  0
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 17 16  1  0  0  0  0
 32 33  1  0  0  0  0
 20  4  1  0  0  0  0
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 29 30  1  0  0  0  0
 21 24  1  0  0  0  0
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 33 73  1  0  0  0  0
  1 34  1  0  0  0  0
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 28 63  1  0  0  0  0
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 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]3([H])[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O7/c1-7-8-22(29)33-21-12-19(28)15(3)11-20-23-14(2)9-10-18(16(4)13-31-17(5)27)24(23)25(32-20)26(21,6)30/h16,18-21,23-25,28,30H,2-3,7-13H2,1,4-6H3/t16-,18+,19-,20+,21-,23+,24+,25+,26+/m0/s1

> <INCHI_KEY>
MMJVKGXWAOFKAS-UKJKGPNMSA-N

> <FORMULA>
C26H40O7

> <MOLECULAR_WEIGHT>
464.599

> <EXACT_MASS>
464.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.058224763159046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-(acetyloxy)propan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-10-yl butanoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.382458503999999

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.559852236830483

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.057637466825543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0005477393208624

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
122.74799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-(acetyloxy)propan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-10-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -4.4258   -4.1326   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4300   -3.5340    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6458   -0.3550    3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -1.4661    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.0794   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    0.3996   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.8579   -4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -2.7362   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -3.0946   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -2.2046   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -1.4098   -3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -2.6871   -4.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -3.5439   -4.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -5.1042   -3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4936   -4.2665   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -3.8743   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -4.7890   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -5.6765   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -5.4811   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 31 32  1  0
 21 22  1  0
 21 23  1  1
 17 18  1  0
  9 10  1  0
 16  8  1  0
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 17 16  1  0
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  2  1  2  3
  4 38  1  1
  4  3  1  0
 24 25  1  0
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  3  2  1  0
 26 28  1  0
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 28 29  1  0
  8  9  1  0
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 14 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.426  -4.133  -0.042  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.079  -4.072   0.014  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.430  -3.534   1.282  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.998  -2.054   1.275  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.896  -1.877   0.377  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.224  -0.878  -0.604  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.278   0.017   0.081  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.594   1.126   0.948  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.954   2.258   0.071  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.975   3.150  -0.643  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.019   3.147   0.871  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.046   2.326   1.444  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.935   3.000   2.224  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.952   2.050   2.776  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.916   4.202   2.447  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.568   1.687   2.002  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.107   0.585   2.907  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.829  -0.443   2.083  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.099  -0.789   2.348  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.068  -1.016   0.907  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.650  -1.527  -1.966  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.496  -0.454  -3.066  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.047  -1.842  -1.988  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.779  -2.770  -2.341  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.608  -2.339  -2.426  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.401  -2.967  -3.337  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.038  -3.849  -4.101  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.792  -2.378  -3.278  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.845  -3.262  -3.942  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.144  -4.519  -3.137  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.832  -4.009  -1.414  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.199  -4.630  -1.099  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.940  -4.642  -2.326  0.00  0.00           O+0
HETATM   34  H   UNK     0      -4.959  -4.527  -0.901  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.045  -3.769   0.772  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.558  -4.163   1.505  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.118  -3.678   2.126  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.593  -1.840   2.272  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.286  -0.341  -0.778  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.943   0.495  -0.644  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.778   0.641   1.501  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.351   1.773  -0.706  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.671   2.568  -1.251  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.555   3.751   0.065  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.464   3.847  -1.317  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.508   3.694   1.662  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.489   3.874   0.198  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.658   2.599   3.405  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.506   1.582   1.957  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.458   1.292   3.388  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.409   2.196   1.516  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.064   2.429   2.631  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.286   0.111   3.457  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.771   1.031   3.657  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.634  -1.507   1.734  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.646  -0.355   3.180  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.804  -1.466   0.235  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.470  -0.079  -3.141  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.158   0.400  -2.882  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.786  -0.858  -4.043  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.166  -2.736  -2.371  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.111  -3.095  -3.338  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.064  -2.205  -2.231  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.755  -1.410  -3.791  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.773  -2.687  -4.045  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.529  -3.544  -4.953  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.927  -5.104  -3.630  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.259  -5.156  -3.042  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.494  -4.266  -2.131  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.230  -3.874  -0.511  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.269  -4.789  -1.951  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.001  -5.676  -0.827  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.434  -5.481  -2.335  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   32                                                  
CONECT    3    4    2   36   37                                             
CONECT    4    5   20   38    3                                             
CONECT    5    4    6                                                       
CONECT    6   39    7   21    5                                             
CONECT    7    8   20   40    6                                             
CONECT    8   16    7   41    9                                             
CONECT    9   10    8   11   42                                             
CONECT   10    9   43   44   45                                             
CONECT   11   12    9   46   47                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   48   49   50                                             
CONECT   15   13                                                            
CONECT   16    8   17   51   52                                             
CONECT   17   18   16   53   54                                             
CONECT   18   17   20   19                                                  
CONECT   19   18   55   56                                                  
CONECT   20   57    7   18    4                                             
CONECT   21   22   23    6   24                                             
CONECT   22   21   58   59   60                                             
CONECT   23   21   61                                                       
CONECT   24   25   21   31   62                                             
CONECT   25   24   26                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   63   64                                             
CONECT   29   28   30   65   66                                             
CONECT   30   29   67   68   69                                             
CONECT   31   32   24   70   71                                             
CONECT   32   31   33    2   72                                             
CONECT   33   32   73                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

RDKit          3D

73 75  0  0  0  0  0  0  0  0999 V2000
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   -0.4700   -0.0794   -3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    0.3996   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.8579   -4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -2.7362   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -3.0946   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -2.2046   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -1.4098   -3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726   -2.6871   -4.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -3.5439   -4.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -5.1042   -3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -5.1556   -3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -4.2665   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -3.8743   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -4.7890   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -5.6765   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -5.4811   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 31 32  1  0
 21 22  1  0
 21 23  1  1
 17 18  1  0
  9 10  1  0
 16  8  1  0
 20 57  1  6
  8  7  1  0
  6 39  1  6
  7 20  1  0
  8 41  1  1
 20 18  1  0
  7 40  1  6
  7  6  1  0
 18 19  2  3
  4  5  1  0
 17 16  1  0
 32 33  1  0
 20  4  1  0
  2  1  2  3
  4 38  1  1
  4  3  1  0
 24 25  1  0
  6 21  1  0
 25 26  1  0
  3  2  1  0
 26 28  1  0
  2 32  1  0
 26 27  2  0
  6  5  1  0
 28 29  1  0
  8  9  1  0
 29 30  1  0
 21 24  1  0
 12 13  1  0
  9 11  1  0
 13 15  2  0
 24 31  1  0
 13 14  1  0
 23 61  1  0
 24 62  1  6
 31 70  1  0
 31 71  1  0
 32 72  1  1
 17 53  1  0
 17 54  1  0
 16 51  1  0
 16 52  1  0
  3 36  1  0
  3 37  1  0
  9 42  1  6
 11 46  1  0
 11 47  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 19 55  1  0
 19 56  1  0
 33 73  1  0
  1 34  1  0
  1 35  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₇

Average Mass

464.5990 Da

Monoisotopic Mass

464.27740 Da

IUPAC Name

(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-(acetyloxy)propan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-10-yl butanoate

Traditional Name

(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-(acetyloxy)propan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-10-yl butanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]3([H])[C@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C26H40O7/c1-7-8-22(29)33-21-12-19(28)15(3)11-20-23-14(2)9-10-18(16(4)13-31-17(5)27)24(23)25(32-20)26(21,6)30/h16,18-21,23-25,28,30H,2-3,7-13H2,1,4-6H3/t16-,18+,19-,20+,21-,23+,24+,25+,26+/m0/s1

InChI Key

MMJVKGXWAOFKAS-UKJKGPNMSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Cladiella hirsuta	JEOL database	Chen, B.-W., et al, Tetrahedron 69, 2296 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Cladiellane diterpenoid
Eunicellane-type diterpenoid
Fatty acid ester
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Fatty acyl
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.68	ALOGPS
logP	2.38	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.75 m³·mol⁻¹	ChemAxon
Polarizability	51.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

29215472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71574093

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, B.-W., et al. (2013). Chen, B.-W., et al, Tetrahedron 69, 2296 (2013). Tetrahedron.

Showing NP-Card for hirsutalin M (NP0042189)

MOL for NP0042189 (hirsutalin M)

3D MOL for NP0042189 (hirsutalin M)

3D SDF for NP0042189 (hirsutalin M)

3D-SDF for NP0042189 (hirsutalin M)

PDB for NP0042189 (hirsutalin M)

3D PDB for NP0042189 (hirsutalin M)

SMILES for NP0042189 (hirsutalin M)

INCHI for NP0042189 (hirsutalin M)

Structure for NP0042189 (hirsutalin M)

3D Structure for NP0042189 (hirsutalin M)