NP-MRD: Showing NP-Card for 4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid (NP0284320)

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Record Information

Version

2.0

Created at

2022-09-09 11:58:18 UTC

Updated at

2022-09-09 11:58:18 UTC

NP-MRD ID

NP0284320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid

Description

4-[(3-Hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. 4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid is found in Streptomyces lusitanus. Based on a literature review very few articles have been published on 4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213582D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092213582D          

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  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(N=C(O)C1=CC=CC(N=CO)=C1O)C(=O)OC(C)C(OC(=O)CC1=CC=CC=C1)C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N2O10/c1-14(25(34)35)23(38-20(31)12-17-8-5-4-6-9-17)16(3)37-26(36)21(15(2)30)28-24(33)18-10-7-11-19(22(18)32)27-13-29/h4-11,13-16,21,23,30,32H,12H2,1-3H3,(H,27,29)(H,28,33)(H,34,35)

> <INCHI_KEY>
BYMJYHDRJJTMNY-UHFFFAOYSA-N

> <FORMULA>
C26H30N2O10

> <MOLECULAR_WEIGHT>
530.53

> <EXACT_MASS>
530.190045174

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.943511068407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid

> <JCHEM_LOGP>
4.662063611333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.025161906578271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.197850338536091

> <JCHEM_PKA_STRONGEST_BASIC>
0.0034884654794005154

> <JCHEM_POLAR_SURFACE_AREA>
195.53999999999996

> <JCHEM_REFRACTIVITY>
134.58660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic 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       9.112 -10.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.522  -9.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.372  -7.745   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.262  -6.677   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.783  -7.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.413  -8.599   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.673  -6.037   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.043  -4.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.933  -3.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.454  -3.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.084  -5.396   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.604  -5.823   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.234  -7.318   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.245  -7.745   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.193  -6.464   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.824  -7.959   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.852  -7.318   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.221  -5.823   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.961  -8.386   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.441  -7.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.811  -6.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.551  -9.026   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.030  -8.599   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.140  -9.667   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.770 -11.162   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.619  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.729 -10.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.209  -9.881   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.318 -10.948   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.948 -12.443   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.469 -12.871   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.359 -11.803   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.181 -10.521   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.290 -11.589   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.701 -10.948   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.331 -12.443   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.591  -9.881   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   12    8   17                                                  
CONECT   17   16                                                            
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   23   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
4-[(3-Hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoate	Generator

Chemical Formula

C₂₆H₃₀N₂O₁₀

Average Mass

530.5300 Da

Monoisotopic Mass

530.19005 Da

IUPAC Name

4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid

Traditional Name

4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(N=C(O)C1=CC=CC(N=CO)=C1O)C(=O)OC(C)C(OC(=O)CC1=CC=CC=C1)C(C)C(O)=O

InChI Identifier

InChI=1S/C26H30N2O10/c1-14(25(34)35)23(38-20(31)12-17-8-5-4-6-9-17)16(3)37-26(36)21(15(2)30)28-24(33)18-10-7-11-19(22(18)32)27-13-29/h4-11,13-16,21,23,30,32H,12H2,1-3H3,(H,27,29)(H,28,33)(H,34,35)

InChI Key

BYMJYHDRJJTMNY-UHFFFAOYSA-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

Species Name	Source	Reference
Streptomyces lusitanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Acylaminobenzoic acid or derivatives
Hippuric acid or derivatives
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Anilide
Tricarboxylic acid or derivatives
Benzoyl
N-arylamide
Fatty acid ester
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acyl
Hydroxy acid
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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
logP	4.66	ChemAxon
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	0.0035	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	195.54 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	134.59 m³·mol⁻¹	ChemAxon
Polarizability	52.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162861765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid (NP0284320)

MOL for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

3D MOL for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

3D SDF for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

3D-SDF for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

PDB for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

3D PDB for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

SMILES for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

INCHI for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

Structure for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)

3D Structure for NP0284320 (4-[(3-hydroxy-2-{[hydroxy({2-hydroxy-3-[(hydroxymethylidene)amino]phenyl})methylidene]amino}butanoyl)oxy]-2-methyl-3-[(2-phenylacetyl)oxy]pentanoic acid)