NP-MRD: Showing NP-Card for Bonaspectin F (NP0075149)

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Record Information

Version

2.0

Created at

2022-04-28 20:27:05 UTC

Updated at

2022-04-28 20:27:05 UTC

NP-MRD ID

NP0075149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bonaspectin F

Description

(1R,2S)-2-{4-[(2R,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propan-1-ol belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Bonaspectin F is found in Bonamia spectabilis. Based on a literature review very few articles have been published on (1R,2S)-2-{4-[(2R,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propan-1-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222272D          

 46 49  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  9 14  1  0  0  0  0
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 45 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282222272D          

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    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -5.7580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7636   -5.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -6.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -6.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -4.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -4.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250   -5.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606   -4.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -6.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3744   -6.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -6.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  6  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 33  1  6  0  0  0
  2 34  1  6  0  0  0
  1 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@@H](O)[C@H](C)OC1=C(OC)C=C(C=C1OC)[C@@H]1O[C@H]([C@H](C)[C@@H]1C)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O11/c1-18-19(2)32(46-31(18)22-14-26(39-6)34(44-11)27(15-22)40-7)23-16-28(41-8)35(29(17-23)42-9)45-20(3)30(36)21-12-24(37-4)33(43-10)25(13-21)38-5/h12-20,30-32,36H,1-11H3/t18-,19+,20+,30+,31-,32-/m1/s1

> <INCHI_KEY>
QZRCSOMRGLAYAZ-CULAVSHBSA-N

> <FORMULA>
C35H46O11

> <MOLECULAR_WEIGHT>
642.742

> <EXACT_MASS>
642.304012301

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.57620399865819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-{4-[(2R,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propan-1-ol

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.9204447380000005

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.379635969365971

> <JCHEM_PKA_STRONGEST_BASIC>
-3.507547226999323

> <JCHEM_POLAR_SURFACE_AREA>
112.53000000000003

> <JCHEM_REFRACTIVITY>
171.22499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-{4-[(2R,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.310  -6.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.936  -5.443   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.589  -9.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.215  -8.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.494 -10.748   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.025 -10.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.931 -11.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.462 -11.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.089 -10.265   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.183  -9.019   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.652  -9.180   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.810  -7.613   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.905  -6.367   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -11.620 -10.104   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -12.246  -8.698   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.367 -12.918   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.899 -12.757   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.867 -12.155   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.006  -9.985   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.899 -11.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    5   35                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26                                                            
CONECT   28   20   29                                                       
CONECT   29   28                                                            
CONECT   30   17                                                            
CONECT   31    8   32                                                       
CONECT   32   31                                                            
CONECT   33    3                                                            
CONECT   34    2                                                            
CONECT   35    1   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38   44                                                       
CONECT   44   43                                                            
CONECT   45   37   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₁

Average Mass

642.7420 Da

Monoisotopic Mass

642.30401 Da

IUPAC Name

(1R,2S)-2-{4-[(2R,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propan-1-ol

Traditional Name

(1R,2S)-2-{4-[(2R,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propan-1-ol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)[C@@H](O)[C@H](C)OC1=C(OC)C=C(C=C1OC)[C@@H]1O[C@H]([C@H](C)[C@@H]1C)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C35H46O11/c1-18-19(2)32(46-31(18)22-14-26(39-6)34(44-11)27(15-22)40-7)23-16-28(41-8)35(29(17-23)42-9)45-20(3)30(36)21-12-24(37-4)33(43-10)25(13-21)38-5/h12-20,30-32,36H,1-11H3/t18-,19+,20+,30+,31-,32-/m1/s1

InChI Key

QZRCSOMRGLAYAZ-CULAVSHBSA-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
Bonamia spectabilis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
M-dimethoxybenzene
Dimethoxybenzene
Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.05	ALOGPS
logP	4.92	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	171.22 m³·mol⁻¹	ChemAxon
Polarizability	69.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163068013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bonaspectin F (NP0075149)

MOL for NP0075149 (Bonaspectin F)

3D MOL for NP0075149 (Bonaspectin F)

3D SDF for NP0075149 (Bonaspectin F)

3D-SDF for NP0075149 (Bonaspectin F)

PDB for NP0075149 (Bonaspectin F)

3D PDB for NP0075149 (Bonaspectin F)

SMILES for NP0075149 (Bonaspectin F)

INCHI for NP0075149 (Bonaspectin F)

Structure for NP0075149 (Bonaspectin F)

3D Structure for NP0075149 (Bonaspectin F)