NP-MRD: Showing NP-Card for Aeglin (NP0084723)

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Record Information

Version

2.0

Created at

2022-04-29 05:23:49 UTC

Updated at

2022-04-29 05:23:49 UTC

NP-MRD ID

NP0084723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeglin

Description

Aeglin 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. Aeglin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Aeglin has been detected, but not quantified in, fruits. Aeglin is found in Aegle marmelos . This could make aeglin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209232D          

 36 38  0  0  0  0            999 V2000
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    3.8144    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  Mrv0541 02241209232D          

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 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+

> <INCHI_KEY>
HLXHWKRKFDBAEQ-MDWZMJQESA-N

> <FORMULA>
C25H34O11

> <MOLECULAR_WEIGHT>
510.5309

> <EXACT_MASS>
510.21011193

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.17554858874935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.5682308149999994

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.154683305841317

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204957505341286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835547104038

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
127.16539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.452   1.816   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.120   2.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.786   1.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.451   2.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.451   4.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.786   4.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.120   4.126   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.452   4.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.787   4.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.787   2.586   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.122   1.816   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.119   1.816   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.786   2.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.454   1.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.878   2.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.210   1.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.542   2.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.874   1.816   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.206   2.586   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.539   1.816   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.878   4.126   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.874   0.276   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.206   4.126   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.539   3.353   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.210   0.276   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.963  -0.812   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.454  -0.417   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.545  -1.513   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.144  -3.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.650  -3.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.557  -2.314   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.068  -2.712   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.253  -4.896   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.233  -4.095   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.033  -1.115   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.122  -2.206   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23   24                                             
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22   18   26                                                       
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   16                                                            
CONECT   26   22   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   26   30   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   28   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₁₁

Average Mass

510.5309 Da

Monoisotopic Mass

510.21011 Da

IUPAC Name

7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}chromen-2-one

CAS Registry Number

Not Available

SMILES

C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O

InChI Identifier

InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+

InChI Key

HLXHWKRKFDBAEQ-MDWZMJQESA-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
Aegle marmelos	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
Alkyl glycoside
Hexose monosaccharide
Coumarin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-0.03	ALOGPS
logP	-0.57	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.17 m³·mol⁻¹	ChemAxon
Polarizability	52.18 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

HMDB0041415

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021360

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

131753136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeglin (NP0084723)

MOL for NP0084723 (Aeglin)

3D MOL for NP0084723 (Aeglin)

3D SDF for NP0084723 (Aeglin)

3D-SDF for NP0084723 (Aeglin)

PDB for NP0084723 (Aeglin)

3D PDB for NP0084723 (Aeglin)

SMILES for NP0084723 (Aeglin)

INCHI for NP0084723 (Aeglin)

Structure for NP0084723 (Aeglin)

3D Structure for NP0084723 (Aeglin)