NP-MRD: Showing NP-Card for Goniolanceolatin A (NP0332567)

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Record Information

Version

2.0

Created at

2024-02-24 08:07:20 UTC

Updated at

2024-09-03 04:19:38 UTC

NP-MRD ID

NP0332567

Natural Product DOI

https://doi.org/10.57994/1826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Goniolanceolatin A

Description

Goniolanceolatin A belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on Goniolanceolatin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02242408072D          

 39 42  0  0  1  0            999 V2000
   -2.4750   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  2  0  0  0  0
 14 26  1  1  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 12 33  1  1  0  0  0
 12 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END


  Mrv2104 02242408072D          

 39 42  0  0  1  0            999 V2000
   -2.4750   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  2  0  0  0  0
 14 26  1  1  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 12 33  1  1  0  0  0
 12 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)([C@@]([H])(O[C@@]([H])(C1=CC=CC=C1)[C@]([H])(O)[C@]1([H])CC=CC(=O)O1)C1=CC=CC=C1)[C@]1([H])CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O7/c27-21-15-7-13-19(31-21)23(29)25(17-9-3-1-4-10-17)33-26(18-11-5-2-6-12-18)24(30)20-14-8-16-22(28)32-20/h1-12,15-16,19-20,23-26,29-30H,13-14H2/t19-,20-,23+,24+,25-,26-/m0/s1

> <INCHI_KEY>
FFAHIROHRBNAFE-YTJMWAPESA-N

> <FORMULA>
C26H26O7

> <MOLECULAR_WEIGHT>
450.487

> <EXACT_MASS>
450.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.92423723098788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-[(1R,2S)-1-hydroxy-2-[(1S,2R)-2-hydroxy-2-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-phenylethoxy]-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one

> <JCHEM_LOGP>
3.8593977663333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.375046432584137

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.772724591987854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6413397433610863

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
120.91030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-[(1R,2S)-1-hydroxy-2-[(1S,2R)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-2-phenylethyl]-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-24         0                                  
HETATM    1  O   UNK     0      -4.620  -0.413   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.850  -1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.850  -4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -4.414   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.310  -1.746   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -0.770  -1.746   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.161  -4.612   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       1.540  -3.080   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.310  -1.746   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.080  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620  -3.080   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.850  -4.414   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0       5.390  -4.414   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.390  -1.746   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       6.160  -3.080   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0       4.620  -0.413   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.390   0.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.930   0.921   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.700  -0.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.930  -1.746   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.620   2.255   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       3.850  -1.746   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       2.310  -4.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.080  -5.747   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.310  -7.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.770  -7.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -5.747   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       1.540  -0.413   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       0.000  -0.413   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.540  -0.413   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.310   0.921   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.540   2.255   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   2.255   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.770   0.921   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2    7                                                       
CONECT    7    6    5    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   33   34                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   26   27                                             
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18                                                       
CONECT   25   21                                                            
CONECT   26   14                                                            
CONECT   27   14   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   12                                                            
CONECT   34   12   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₆O₇

Average Mass

450.4870 Da

Monoisotopic Mass

450.16785 Da

IUPAC Name

(6S)-6-[(1R,2S)-1-hydroxy-2-[(1S,2R)-2-hydroxy-2-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-phenylethoxy]-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one

Traditional Name

(6S)-6-[(1R,2S)-1-hydroxy-2-[(1S,2R)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-2-phenylethyl]-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

[H][C@](O)([C@@]([H])(O[C@@]([H])(C1=CC=CC=C1)[C@]([H])(O)[C@]1([H])CC=CC(=O)O1)C1=CC=CC=C1)[C@]1([H])CC=CC(=O)O1

InChI Identifier

InChI=1S/C26H26O7/c27-21-15-7-13-19(31-21)23(29)25(17-9-3-1-4-10-17)33-26(18-11-5-2-6-12-18)24(30)20-14-8-16-22(28)32-20/h1-12,15-16,19-20,23-26,29-30H,13-14H2/t19-,20-,23+,24+,25-,26-/m0/s1

InChI Key

FFAHIROHRBNAFE-YTJMWAPESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)	Nor Nadirah Binti Abdullah	2024-02-24	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)	Nor Nadirah Binti Abdullah	2024-02-24	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)	Nor Nadirah Binti Abdullah	2024-02-24	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)	Nor Nadirah Binti Abdullah	2024-02-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	Not Available	Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)	Nor Nadirah Binti Abdullah	2024-02-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	Not Available	Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)	Nor Nadirah Binti Abdullah	2024-02-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	Not Available	Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)	Nor Nadirah Binti Abdullah	2024-02-24	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Dihydropyranone
Pyran
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.86	ChemAxon
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.91 m³·mol⁻¹	ChemAxon
Polarizability	45.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1016/j.phytol.2024.01.012

Showing NP-Card for Goniolanceolatin A (NP0332567)

MOL for NP0332567 (Goniolanceolatin A)

3D MOL for NP0332567 (Goniolanceolatin A)

3D SDF for NP0332567 (Goniolanceolatin A)

3D-SDF for NP0332567 (Goniolanceolatin A)

PDB for NP0332567 (Goniolanceolatin A)

3D PDB for NP0332567 (Goniolanceolatin A)

SMILES for NP0332567 (Goniolanceolatin A)

INCHI for NP0332567 (Goniolanceolatin A)

Structure for NP0332567 (Goniolanceolatin A)

3D Structure for NP0332567 (Goniolanceolatin A)