NP-MRD: Showing NP-Card for (-)-Ligurobustoside F (NP0079537)

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Record Information

Version

1.0

Created at

2022-04-29 00:33:08 UTC

Updated at

2022-04-29 00:33:08 UTC

NP-MRD ID

NP0079537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Ligurobustoside F

Description

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (-)-Ligurobustoside F is found in Ligustrum robustum. It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202332D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292202332D          

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   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  6  0  0  0
  3 42  1  1  0  0  0
  2 43  1  1  0  0  0
  1 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0079537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@@H](OC\C=C(/C)CC[C@H](O)C(C)=C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O13/c1-16(2)21(33)11-5-17(3)13-14-40-30-28(39)29(44-31-27(38)26(37)24(35)18(4)42-31)25(36)22(43-30)15-41-23(34)12-8-19-6-9-20(32)10-7-19/h6-10,12-13,18,21-22,24-33,35-39H,1,5,11,14-15H2,2-4H3/b12-8+,17-13+/t18-,21-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1

> <INCHI_KEY>
TXVNEQGMQGFLPH-SPQAVTMFSA-N

> <FORMULA>
C31H44O13

> <MOLECULAR_WEIGHT>
624.68

> <EXACT_MASS>
624.278191477

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.88339696362921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.565069970999998

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.949092596541279

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397420815903825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4428045642645397

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
156.45660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.669 -18.480   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.670 -28.490   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.670 -19.250   0.000  0.00  0.00           O+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   12   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42    3                                                            
CONECT   43    2                                                            
CONECT   44    1                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-6-{[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₁H₄₄O₁₃

Average Mass

624.6800 Da

Monoisotopic Mass

624.27819 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@@H](OC\C=C(/C)CC[C@H](O)C(C)=C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C31H44O13/c1-16(2)21(33)11-5-17(3)13-14-40-30-28(39)29(44-31-27(38)26(37)24(35)18(4)42-31)25(36)22(43-30)15-41-23(34)12-8-19-6-9-20(32)10-7-19/h6-10,12-13,18,21-22,24-33,35-39H,1,5,11,14-15H2,2-4H3/b12-8+,17-13+/t18-,21-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1

InChI Key

TXVNEQGMQGFLPH-SPQAVTMFSA-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
Ligustrum robustum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty alcohol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
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	0.7	ALOGPS
logP	1.57	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	156.46 m³·mol⁻¹	ChemAxon
Polarizability	65.88 Å³	ChemAxon
Number of Rings	3	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

163044564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]
Authors unspecified: CORRIGENDUM. Transbound Emerg Dis. 2022 May 1. doi: 10.1111/tbed.14572. [PubMed:35490351 ]

Showing NP-Card for (-)-Ligurobustoside F (NP0079537)

MOL for NP0079537 ((-)-Ligurobustoside F)

3D MOL for NP0079537 ((-)-Ligurobustoside F)

3D SDF for NP0079537 ((-)-Ligurobustoside F)

3D-SDF for NP0079537 ((-)-Ligurobustoside F)

PDB for NP0079537 ((-)-Ligurobustoside F)

3D PDB for NP0079537 ((-)-Ligurobustoside F)

SMILES for NP0079537 ((-)-Ligurobustoside F)

INCHI for NP0079537 ((-)-Ligurobustoside F)

Structure for NP0079537 ((-)-Ligurobustoside F)

3D Structure for NP0079537 ((-)-Ligurobustoside F)