NP-MRD: Showing NP-Card for Oxirapentyn J (NP0012924)

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Record Information

Version

2.0

Created at

2021-01-05 22:27:26 UTC

Updated at

2021-07-15 17:13:05 UTC

NP-MRD ID

NP0012924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxirapentyn J

Provided By

NPAtlas

Description

Oxirapentyn J is found in Beauveria felina and Isaria. Based on a literature review very few articles have been published on Oxirapentyn J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119313D          

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M  END

     RDKit          3D

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 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8  6  1  0  0  0  0
 20  9  1  0  0  0  0
 24  6  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  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
  8 31  1  6  0  0  0
  9 32  1  1  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  1  0  0  0
 23 47  1  0  0  0  0
 24 48  1  6  0  0  0
 25 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012924

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O7/c1-9(2)6-7-18-13(21)12(20)17(22)8-11(23-10(3)19)16(4,5)24-14(17)15(18)25-18/h11-15,20-22H,1,8H2,2-5H3/t11-,12+,13+,14+,15+,17-,18-/m1/s1

> <INCHI_KEY>
YEVXWXYWRGCTIU-HNBVCVGOSA-N

> <FORMULA>
C18H24O7

> <MOLECULAR_WEIGHT>
352.383

> <EXACT_MASS>
352.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3764901639726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,5S,6S,7R,9R)-5,6,7-trihydroxy-10,10-dimethyl-4-(3-methylbut-3-en-1-yn-1-yl)-3,11-dioxatricyclo[5.4.0.0^{2,4}]undecan-9-yl acetate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.2848101019999995

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.008852179559977

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178307864027841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.736635170475993

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
85.87079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5S,6S,7R,9R)-5,6,7-trihydroxy-10,10-dimethyl-4-(3-methylbut-3-en-1-yn-1-yl)-3,11-dioxatricyclo[5.4.0.0^{2,4}]undecan-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.3600    2.1543    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.0979   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.7119   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.3438   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -0.2848   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -1.0359   -0.9175 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7642   -1.1494   -2.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -0.2496   -1.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3378   -0.7175   -0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3664   -0.0635   -1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -0.2249   -1.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5930    0.6504   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -1.6587   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.1019    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9209    1.4728    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    1.9706    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124    3.4127    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.1639    1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.4223    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.5321    0.5029 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5617    0.6177    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -1.6857    1.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2658   -2.7072    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -2.1377   -0.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6792   -2.6823    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    2.4499    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    2.7565    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -0.1485   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    1.4967   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479    0.2926   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    0.8275   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -1.8201   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905    1.6208   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    0.2120   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    0.7786   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -2.3848   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -1.9013   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -1.8114   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.4303    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    3.6059    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    3.6847    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    4.0077    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.2732    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -1.4166    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.6685    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -1.3273    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -3.3428    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -2.9965   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -3.2413    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  3  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  6  1  0
 20  9  1  0
 24  6  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  6
  9 32  1  1
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  6
 25 49  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       5.360   2.154   0.675  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.422   1.098  -0.089  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.732   0.712  -0.658  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.242   0.344  -0.361  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.243  -0.285  -0.609  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.050  -1.036  -0.918  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.764  -1.149  -2.265  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.960  -0.250  -1.590  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.338  -0.718  -0.967  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.366  -0.064  -1.572  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.603  -0.225  -1.011  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.593   0.650  -1.748  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.079  -1.659  -1.182  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.660   0.102   0.454  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.921   1.473   0.695  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.051   1.971   1.274  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.312   3.413   1.522  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.941   1.164   1.628  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.508  -0.422   1.243  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.222  -0.532   0.503  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.562   0.618   0.744  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.612  -1.686   1.037  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.266  -2.707   1.385  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.565  -2.138  -0.046  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.679  -2.682   0.608  0.00  0.00           O+0
HETATM   26  H   UNK     0       4.417   2.450   1.097  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.222   2.757   0.909  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.103  -0.149  -0.026  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.483   1.497  -0.563  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.648   0.293  -1.681  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.057   0.828  -1.740  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.454  -1.820  -1.181  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.691   1.621  -1.212  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.612   0.212  -1.773  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.277   0.779  -2.802  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.368  -2.385  -0.757  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.261  -1.901  -2.251  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.051  -1.811  -0.660  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.580  -0.430   0.846  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.410   3.606   1.448  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.974   3.685   2.535  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.834   4.008   0.719  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.364   0.273   2.117  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.714  -1.417   1.716  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.876   0.669   1.666  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.191  -1.327   1.932  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.291  -3.343   0.642  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.129  -2.997  -0.633  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.426  -3.241   1.380  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   24                                             
CONECT    7    6    8                                                       
CONECT    8    7    9    6   31                                             
CONECT    9    8   10   20   32                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11   33   34   35                                             
CONECT   13   11   36   37   38                                             
CONECT   14   11   15   19   39                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   40   41   42                                             
CONECT   18   16                                                            
CONECT   19   14   20   43   44                                             
CONECT   20   19   21   22    9                                             
CONECT   21   20   45                                                       
CONECT   22   20   23   24   46                                             
CONECT   23   22   47                                                       
CONECT   24   22   25    6   48                                             
CONECT   25   24   49                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
    5.3600    2.1543    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.0979   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.7119   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.3438   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -0.2848   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -1.0359   -0.9175 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7642   -1.1494   -2.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -0.2496   -1.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3378   -0.7175   -0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3664   -0.0635   -1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -0.2249   -1.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5930    0.6504   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -1.6587   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.1019    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9209    1.4728    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    1.9706    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124    3.4127    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.1639    1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.4223    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.5321    0.5029 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5617    0.6177    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -1.6857    1.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2658   -2.7072    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -2.1377   -0.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6792   -2.6823    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    2.4499    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    2.7565    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -0.1485   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    1.4967   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479    0.2926   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    0.8275   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -1.8201   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905    1.6208   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    0.2120   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    0.7786   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -2.3848   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -1.9013   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -1.8114   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.4303    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    3.6059    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    3.6847    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    4.0077    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.2732    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -1.4166    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.6685    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -1.3273    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -3.3428    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -2.9965   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -3.2413    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  3  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  6  1  0
 20  9  1  0
 24  6  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  6
  9 32  1  1
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  6
 25 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2S,4R,5S,6S,7R,9R)-5,6,7-Trihydroxy-10,10-dimethyl-4-(3-methylbut-3-en-1-yn-1-yl)-3,11-dioxatricyclo[5.4.0.0,]undecan-9-yl acetic acid	Generator

Chemical Formula

C₁₈H₂₄O₇

Average Mass

352.3830 Da

Monoisotopic Mass

352.15220 Da

IUPAC Name

(1S,2S,4R,5S,6S,7R,9R)-5,6,7-trihydroxy-10,10-dimethyl-4-(3-methylbut-3-en-1-yn-1-yl)-3,11-dioxatricyclo[5.4.0.0^{2,4}]undecan-9-yl acetate

Traditional Name

(1S,2S,4R,5S,6S,7R,9R)-5,6,7-trihydroxy-10,10-dimethyl-4-(3-methylbut-3-en-1-yn-1-yl)-3,11-dioxatricyclo[5.4.0.0^{2,4}]undecan-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@]2(O)[C@@H](O)[C@H](O)[C@]3(O[C@H]3[C@@H]2OC1(C)C)C#CC(C)=C

InChI Identifier

InChI=1S/C18H24O7/c1-9(2)6-7-18-13(21)12(20)17(22)8-11(23-10(3)19)16(4,5)24-14(17)15(18)25-18/h11-15,20-22H,1,8H2,2-5H3/t11-,12+,13+,14+,15+,17-,18-/m1/s1

InChI Key

YEVXWXYWRGCTIU-HNBVCVGOSA-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
Beauveria felina	LOTUS Database	35616633
Isaria	NPAtlas	24911656

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	0.78	ALOGPS
logP	-0.28	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.87 m³·mol⁻¹	ChemAxon
Polarizability	36.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003023

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32674938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90681915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Oxirapentyn J (NP0012924)

MOL for NP0012924 (Oxirapentyn J)

3D MOL for NP0012924 (Oxirapentyn J)

3D SDF for NP0012924 (Oxirapentyn J)

3D-SDF for NP0012924 (Oxirapentyn J)

PDB for NP0012924 (Oxirapentyn J)

3D PDB for NP0012924 (Oxirapentyn J)

SMILES for NP0012924 (Oxirapentyn J)

INCHI for NP0012924 (Oxirapentyn J)

Structure for NP0012924 (Oxirapentyn J)

3D Structure for NP0012924 (Oxirapentyn J)