NP-MRD: Showing NP-Card for ptaerobliquol (NP0042444)

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Record Information

Version

2.0

Created at

2021-06-21 00:06:23 UTC

Updated at

2021-06-30 00:17:31 UTC

NP-MRD ID

NP0042444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ptaerobliquol

Provided By

JEOL Database JEOL Logo

Description

ptaerobliquol is found in Ptaeroxylon obliquum Radlk. ptaerobliquol was first documented in 2013 (Agostinho, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102063D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102063D          

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 18 40  1  0  0  0  0
  7 35  1  0  0  0  0
  6 34  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C(=O)C([H])=C(O3)C([H])([H])O[H])[C@]1([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O2)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-19(2)10-4-5-20(3)16(10)17(19)15-13(25-20)7-12(23)14-11(22)6-9(8-21)24-18(14)15/h6-7,10,16-17,21,23H,4-5,8H2,1-3H3/t10-,16+,17+,20+/m0/s1

> <INCHI_KEY>
CCLBCXQPQPTSRE-OZPINXAYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.391

> <EXACT_MASS>
342.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0426288532464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,13R,16S,18R)-9-hydroxy-5-(hydroxymethyl)-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.0^{2,11}.0^{3,8}.0^{16,18}]octadeca-2(11),3(8),5,9-tetraen-7-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.8715947396666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.104131185513737

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.717856260236409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0835383890927046

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
92.97369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,13R,16S,18R)-9-hydroxy-5-(hydroxymethyl)-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.0^{2,11}.0^{3,8}.0^{16,18}]octadeca-2(11),3(8),5,9-tetraen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.0875   -4.4375   -2.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.3941   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -2.5510   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -1.4284   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.1223   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -2.4088   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -1.6393   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.2485    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -3.4493    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -4.0582    2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -3.4673    3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -4.1076    4.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -2.2798    3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -1.6387    4.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.1114    5.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -0.4131    4.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.0622    3.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    1.3006    3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    2.2938    2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.5332    2.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.6858    2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -4.1321   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.3138   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.6661   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.4292   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -5.0422   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -3.9799   -3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -5.1335   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -3.1284   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -2.1482   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.7749   -3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -0.5521   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -0.8008   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -2.8128   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -1.6133   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -4.9918    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -3.5838    5.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    0.0591    5.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.0799    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    1.7184    4.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    1.8679    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.0800   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    1.4994   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.1776   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.2307    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.2008   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.9298    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 21 20  1  0
 13 14  1  0
 14 16  1  0
 17 20  1  0
  8  7  1  0
  9 22  1  0
 22  2  1  0
  6  7  1  0
  6  2  1  0
 16 17  2  0
 21 13  2  0
 11 12  1  0
 10 11  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 14 15  2  0
  2  1  1  0
 10  9  1  0
  7 23  1  0
  5 23  1  0
 11 13  1  0
 23 24  1  0
 21  8  1  0
 23 25  1  0
 17 18  1  0
 18 19  1  0
 16 38  1  0
 12 37  1  0
 10 36  1  0
 18 39  1  0
 18 40  1  0
  7 35  1  0
  6 34  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 19 41  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       0.088  -4.438  -2.460  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.057  -3.394  -1.336  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.339  -2.551  -1.347  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.045  -1.428  -2.329  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.444  -1.122  -2.160  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.087  -2.409  -1.599  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.613  -1.639  -0.370  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.153  -2.248   1.004  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.419  -3.449   1.029  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.037  -4.058   2.227  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.365  -3.467   3.439  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.049  -4.108   4.575  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.095  -2.280   3.455  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.481  -1.639   4.718  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.155  -2.111   5.800  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.284  -0.413   4.626  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.618   0.062   3.418  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.449   1.301   3.248  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.695   2.294   2.567  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.248  -0.533   2.222  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.491  -1.686   2.254  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.076  -4.132  -0.110  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.000  -0.314  -0.939  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.101   0.666  -1.381  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.031   0.429  -0.091  0.00  0.00           C+0
HETATM   26  H   UNK     0      -0.827  -5.042  -2.447  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.172  -3.980  -3.451  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.923  -5.133  -2.323  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.223  -3.128  -1.639  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.562  -2.148  -0.354  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.236  -1.775  -3.352  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.677  -0.552  -2.161  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.872  -0.801  -3.119  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.902  -2.813  -2.212  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.714  -1.613  -0.391  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.520  -4.992   2.211  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.250  -3.584   5.352  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.574   0.059   5.556  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.346   1.080   2.660  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.770   1.718   4.207  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.314   1.868   1.780  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.624   1.080  -0.512  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.675   1.499  -1.950  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.848   0.178  -2.017  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.801  -0.231   0.314  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.535   1.201  -0.684  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.443   0.930   0.758  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2   22    6    3    1                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31   32                                             
CONECT    5    4    6   23   33                                             
CONECT    6    7    2    5   34                                             
CONECT    7    8    6   23   35                                             
CONECT    8    9    7   21                                                  
CONECT    9    8   22   10                                                  
CONECT   10   11    9   36                                                  
CONECT   11   12   10   13                                                  
CONECT   12   11   37                                                       
CONECT   13   14   21   11                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   38                                                  
CONECT   17   20   16   18                                                  
CONECT   18   17   19   39   40                                             
CONECT   19   18   41                                                       
CONECT   20   21   17                                                       
CONECT   21   20   13    8                                                  
CONECT   22    9    2                                                       
CONECT   23    7    5   24   25                                             
CONECT   24   23   42   43   44                                             
CONECT   25   23   45   46   47                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   25                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

RDKit          3D

47 51  0  0  0  0  0  0  0  0999 V2000
    0.0875   -4.4375   -2.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.3941   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -2.5510   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -1.4284   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.1223   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -2.4088   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -1.6393   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.2485    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -3.4493    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -4.0582    2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -3.4673    3.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -4.1076    4.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -2.2798    3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -1.6387    4.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.1114    5.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -0.4131    4.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.0622    3.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    1.3006    3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    2.2938    2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.5332    2.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.6858    2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -4.1321   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.3138   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.6661   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.4292   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -5.0422   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -3.9799   -3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -5.1335   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -3.1284   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -2.1482   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.7749   -3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -0.5521   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -0.8008   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -2.8128   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -1.6133   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -4.9918    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -3.5838    5.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    0.0591    5.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.0799    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    1.7184    4.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    1.8679    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.0800   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    1.4994   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.1776   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.2307    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.2008   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.9298    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 21 20  1  0
 13 14  1  0
 14 16  1  0
 17 20  1  0
  8  7  1  0
  9 22  1  0
 22  2  1  0
  6  7  1  0
  6  2  1  0
 16 17  2  0
 21 13  2  0
 11 12  1  0
 10 11  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 14 15  2  0
  2  1  1  0
 10  9  1  0
  7 23  1  0
  5 23  1  0
 11 13  1  0
 23 24  1  0
 21  8  1  0
 23 25  1  0
 17 18  1  0
 18 19  1  0
 16 38  1  0
 12 37  1  0
 10 36  1  0
 18 39  1  0
 18 40  1  0
  7 35  1  0
  6 34  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 19 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₅

Average Mass

342.3910 Da

Monoisotopic Mass

342.14672 Da

IUPAC Name

(1R,13R,16S,18R)-9-hydroxy-5-(hydroxymethyl)-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.0^{2,11}.0^{3,8}.0^{16,18}]octadeca-2(11),3(8),5,9-tetraen-7-one

Traditional Name

(1R,13R,16S,18R)-9-hydroxy-5-(hydroxymethyl)-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.0^{2,11}.0^{3,8}.0^{16,18}]octadeca-2(11),3(8),5,9-tetraen-7-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C3=C1C(=O)C([H])=C(O3)C([H])([H])O[H])[C@]1([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O2)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H22O5/c1-19(2)10-4-5-20(3)16(10)17(19)15-13(25-20)7-12(23)14-11(22)6-9(8-21)24-18(14)15/h6-7,10,16-17,21,23H,4-5,8H2,1-3H3/t10-,16+,17+,20+/m0/s1

InChI Key

CCLBCXQPQPTSRE-OZPINXAYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ptaeroxylon obliquum Radlk	JEOL database	Agostinho, D., et al, Phytochem. Lett. 6, 560 (2013)

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	3.06	ALOGPS
logP	2.87	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.97 m³·mol⁻¹	ChemAxon
Polarizability	36.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Agostinho, D., et al. (2013). Agostinho, D., et al, Phytochem. Lett. 6, 560 (2013). Phytochem..

Showing NP-Card for ptaerobliquol (NP0042444)

MOL for NP0042444 (ptaerobliquol)

3D MOL for NP0042444 (ptaerobliquol)

3D SDF for NP0042444 (ptaerobliquol)

3D-SDF for NP0042444 (ptaerobliquol)

PDB for NP0042444 (ptaerobliquol)

3D PDB for NP0042444 (ptaerobliquol)

SMILES for NP0042444 (ptaerobliquol)

INCHI for NP0042444 (ptaerobliquol)

Structure for NP0042444 (ptaerobliquol)

3D Structure for NP0042444 (ptaerobliquol)