NP-MRD: Showing NP-Card for Pestalotheol A (NP0007599)

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Record Information

Version

2.0

Created at

2020-12-09 04:26:10 UTC

Updated at

2021-07-15 16:58:01 UTC

NP-MRD ID

NP0007599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestalotheol A

Provided By

NPAtlas

Description

(3S,5R,7R,8R)-7,8-dihydroxy-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-4,10-dioxatricyclo[7.4.0.0³,⁷]Tridec-1(9)-en-13-one belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Pestalotheol A is found in Pestalotiopsis and Pestalotiopsis theae. Based on a literature review very few articles have been published on (3S,5R,7R,8R)-7,8-dihydroxy-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-4,10-dioxatricyclo[7.4.0.0³,⁷]Tridec-1(9)-en-13-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118413D          

 46 48  0  0  0  0            999 V2000
   -4.7027    1.1401   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    0.0929   -0.4109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9138   -1.1313   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.6517    0.9652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6883    0.5443    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.7590    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    0.1935    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9420   -0.1386    0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118413D          

 46 48  0  0  0  0            999 V2000
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 15 36  1  1  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  6  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C(=O)C([H])([H])C(O2)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@@]12O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3/t10-,11+,13-,16-/m0/s1

> <INCHI_KEY>
KHFKITMXZQEMRU-DZJQYVJYSA-N

> <FORMULA>
C16H24O6

> <MOLECULAR_WEIGHT>
312.362

> <EXACT_MASS>
312.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73312178956832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R,7R,8R)-7,8-dihydroxy-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-4,10-dioxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-13-one

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.7108278480000002

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.653068888166725

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354826467978942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.096018163708944

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
78.90889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R,7R,8R)-7,8-dihydroxy-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-4,10-dioxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.7027    1.1401   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    0.0929   -0.4109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9138   -1.1313   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.6517    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.5443    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.7590    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    0.1935    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.1085   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -0.1816   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.3244   -1.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0431   -0.8221   -1.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.7997   -0.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5191    2.0951    0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.7187   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    0.6757    0.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0280   -0.3769    0.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0010   -0.1112   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.4170    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -1.5964   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    0.3624    1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.1386    0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2423   -0.0265    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    1.2819   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    2.1031   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482    0.8071   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8814   -0.8258    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -1.8930    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622   -1.5051   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    0.1218    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.7342    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    1.1449   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -0.6482   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    2.5256   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.2649   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    1.5720   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.7085    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.5796   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    0.9585   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.6321   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.2894    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    0.4566    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952   -1.3469    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -2.2433    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.1461    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -1.0261    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.7447    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  6
 15 20  1  0
 20 21  1  0
 21 22  1  0
  9  2  1  0
 21 12  1  0
 22  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 10 31  1  6
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  1
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 22 46  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      -4.703   1.140  -1.307  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.028   0.093  -0.411  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.914  -1.131  -0.448  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.985   0.652   0.965  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.688   0.544   1.642  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.641   0.759   2.878  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.463   0.194   0.900  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.565   0.109  -0.396  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.783  -0.182  -0.983  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.366   0.324  -1.255  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.043  -0.822  -1.974  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.733   0.800  -0.376  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.519   2.095   0.042  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.107   0.719  -0.978  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.958   0.676   0.295  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.028  -0.377   0.200  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.001  -0.111  -0.925  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.753  -0.417   1.519  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.416  -1.596  -0.026  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.118   0.362   1.334  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.942  -0.139   0.823  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.242  -0.027   1.705  0.00  0.00           C+0
HETATM   23  H   UNK     0      -5.745   1.282  -0.951  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.161   2.103  -1.120  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.648   0.807  -2.344  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.881  -0.826   0.031  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.465  -1.893   0.209  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.062  -1.505  -1.474  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.737   0.122   1.617  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.302   1.734   1.014  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.619   1.145  -1.962  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.141  -0.648  -2.941  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.151   2.526  -0.537  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.181  -0.265  -1.523  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.363   1.572  -1.617  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.396   1.708   0.383  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.977  -0.580  -0.616  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.214   0.959  -1.063  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.669  -0.632  -1.822  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.987  -0.289   2.325  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.440   0.457   1.633  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.295  -1.347   1.696  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.635  -2.243   0.703  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.134  -1.146   0.431  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.384  -1.026   2.209  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.150   0.745   2.498  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3    4    9                                             
CONECT    3    2   26   27   28                                             
CONECT    4    2    5   29   30                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   22                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    2                                                       
CONECT   10    8   11   12   31                                             
CONECT   11   10   32                                                       
CONECT   12   10   13   14   21                                             
CONECT   13   12   33                                                       
CONECT   14   12   15   34   35                                             
CONECT   15   14   16   20   36                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16   37   38   39                                             
CONECT   18   16   40   41   42                                             
CONECT   19   16   43                                                       
CONECT   20   15   21                                                       
CONECT   21   20   22   12   44                                             
CONECT   22   21    7   45   46                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -4.7027    1.1401   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    0.0929   -0.4109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9138   -1.1313   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.6517    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.5443    1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.7590    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    0.1935    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.1085   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -0.1816   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.3244   -1.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0431   -0.8221   -1.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.7997   -0.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5191    2.0951    0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.7187   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    0.6757    0.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0280   -0.3769    0.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0010   -0.1112   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.4170    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -1.5964   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    0.3624    1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.1386    0.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2423   -0.0265    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    1.2819   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    2.1031   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482    0.8071   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8814   -0.8258    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -1.8930    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622   -1.5051   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    0.1218    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.7342    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    1.1449   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -0.6482   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    2.5256   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.2649   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    1.5720   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.7085    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.5796   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    0.9585   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -0.6321   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.2894    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    0.4566    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952   -1.3469    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -2.2433    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.1461    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -1.0261    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.7447    2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  6
 15 20  1  0
 20 21  1  0
 21 22  1  0
  9  2  1  0
 21 12  1  0
 22  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 10 31  1  6
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  1
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 22 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₆

Average Mass

312.3620 Da

Monoisotopic Mass

312.15729 Da

IUPAC Name

(3S,5R,7R,8R)-7,8-dihydroxy-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-4,10-dioxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-13-one

Traditional Name

(3S,5R,7R,8R)-7,8-dihydroxy-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-4,10-dioxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-13-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1C[C@]2(O)[C@H](CC3=C(OC(C)(C)CC3=O)[C@@H]2O)O1

InChI Identifier

InChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3/t10-,11+,13-,16-/m0/s1

InChI Key

KHFKITMXZQEMRU-DZJQYVJYSA-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
Pestalotiopsis	NPAtlas	18303847
Pseudopestalotiopsis theae	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Oxolane
Vinylogous ester
Tertiary alcohol
1,2-diol
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen 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	-0.27	ALOGPS
logP	-0.71	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.91 m³·mol⁻¹	ChemAxon
Polarizability	32.73 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	No	ChemAxon

External Links

NPAtlas ID

NPA005417

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23340761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24862536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pestalotheol A (NP0007599)

MOL for NP0007599 (Pestalotheol A)

3D MOL for NP0007599 (Pestalotheol A)

3D SDF for NP0007599 (Pestalotheol A)

3D-SDF for NP0007599 (Pestalotheol A)

PDB for NP0007599 (Pestalotheol A)

3D PDB for NP0007599 (Pestalotheol A)

SMILES for NP0007599 (Pestalotheol A)

INCHI for NP0007599 (Pestalotheol A)

Structure for NP0007599 (Pestalotheol A)

3D Structure for NP0007599 (Pestalotheol A)