NP-MRD: Showing NP-Card for (2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid (NP0289666)

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Record Information

Version

2.0

Created at

2022-09-09 19:57:49 UTC

Updated at

2022-09-09 19:57:49 UTC

NP-MRD ID

NP0289666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid

Description

(2R)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on (2R)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221582D          

 40 42  0  0  1  0            999 V2000
    1.4289   -4.9500    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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M  END


  Mrv1652309092221582D          

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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  4  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 19 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 11 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=N[C@H](C)C(O)=O)C(O)=C3)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H27NO11/c1-12-7-17(10-19(30)22(12)25(33)29-15(4)26(34)35)39-28(37)24-14(3)8-18(11-21(24)32)40-27(36)23-13(2)6-16(38-5)9-20(23)31/h6-11,15,30-32H,1-5H3,(H,29,33)(H,34,35)/t15-/m1/s1

> <INCHI_KEY>
MRXFLJQBLAIVOO-OAHLLOKOSA-N

> <FORMULA>
C28H27NO11

> <MOLECULAR_WEIGHT>
553.52

> <EXACT_MASS>
553.158410693

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.00786280361269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid

> <JCHEM_LOGP>
7.658681616333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.171473554544214

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.211778349562026

> <JCHEM_PKA_STRONGEST_BASIC>
0.3877639250359256

> <JCHEM_POLAR_SURFACE_AREA>
192.40999999999997

> <JCHEM_REFRACTIVITY>
142.26859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002 -30.800   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       5.335 -30.800   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -33.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001 -34.650   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667 -32.340   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   38                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   35                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   23   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   19                                                       
CONECT   35   15   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   11                                                       
CONECT   38    7   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoate	Generator

Chemical Formula

C₂₈H₂₇NO₁₁

Average Mass

553.5200 Da

Monoisotopic Mass

553.15841 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=N[C@H](C)C(O)=O)C(O)=C3)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C28H27NO11/c1-12-7-17(10-19(30)22(12)25(33)29-15(4)26(34)35)39-28(37)24-14(3)8-18(11-21(24)32)40-27(36)23-13(2)6-16(38-5)9-20(23)31/h6-11,15,30-32H,1-5H3,(H,29,33)(H,34,35)/t15-/m1/s1

InChI Key

MRXFLJQBLAIVOO-OAHLLOKOSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Alanine or derivatives
Methoxyphenol
Benzoate ester
Alpha-amino acid or derivatives
Phenol ester
Salicylamide
Salicylic acid or derivatives
O-toluamide
Toluamide
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
M-cresol
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

25243663

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid (NP0289666)

MOL for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

3D MOL for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

3D SDF for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

3D-SDF for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

PDB for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

3D PDB for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

SMILES for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

INCHI for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

Structure for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)

3D Structure for NP0289666 ((2r)-2-{[hydroxy({2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid)