NP-MRD: Showing NP-Card for NG 061 (NP0061434)

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Record Information

Version

2.0

Created at

2022-04-28 06:13:36 UTC

Updated at

2022-04-28 06:13:36 UTC

NP-MRD ID

NP0061434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NG 061

Description

NG-061 belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. NG-061 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. NG 061 is found in Penicillium minioluteum F-4627. NG 061 was first documented in 1999 (PMID: 10348037). Based on a literature review a small amount of articles have been published on NG-061 (PMID: 11045453) (PMID: 10348036).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.1926    1.2795   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    1.4437   -0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.3440    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -0.8272    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -1.9675    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -3.1087    0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.7968    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.6057    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.5360    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    1.6777   -0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.9198    0.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    1.3861   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    0.6579   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.6800   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.4761   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.1263    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -0.9816    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -1.7965    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -1.4652   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.3375   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    2.2491   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191    0.4888   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    0.9133   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826   -0.9314    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -2.6333    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.4863    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    2.5225    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    2.4410    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    2.1919   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    0.7604    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -1.2540    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -2.6826    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -2.0959   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -0.1238   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9  3  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END


  Mrv1652304282208132D          

 20 21  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    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
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C=C\C1=N/NC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O3/c1-20-14-10-12(18)7-8-13(14)16-17-15(19)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,19)/b16-13+

> <INCHI_KEY>
RVUBDWIQXQBPBE-DTQAZKPQSA-N

> <FORMULA>
C15H14N2O3

> <MOLECULAR_WEIGHT>
270.288

> <EXACT_MASS>
270.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.04036269266587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(1E)-2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene]-2-phenylacetohydrazide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8758354836666664

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.627442654090204

> <JCHEM_PKA_STRONGEST_BASIC>
0.7079250694178416

> <JCHEM_POLAR_SURFACE_AREA>
67.76

> <JCHEM_REFRACTIVITY>
77.3923

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(1E)-2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene]-2-phenylacetohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -2.667 -12.320   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    1   18                                                  
CONECT   18   17                                                            
CONECT   19    2   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄N₂O₃

Average Mass

270.2880 Da

Monoisotopic Mass

270.10044 Da

IUPAC Name

N'-[(1E)-2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene]-2-phenylacetohydrazide

Traditional Name

N'-[(1E)-2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene]-2-phenylacetohydrazide

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C=C\C1=N/NC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14N2O3/c1-20-14-10-12(18)7-8-13(14)16-17-15(19)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,19)/b16-13+

InChI Key

RVUBDWIQXQBPBE-DTQAZKPQSA-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
Penicillium minioluteum F-4627	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Vinylogous ester
Cyclic ketone
Ketone
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbohydrazide (CHEBI:66624 )
quinone imine (CHEBI:66624 )
hydrazone (CHEBI:66624 )

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	1.85	ALOGPS
logP	1.88	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.39 m³·mol⁻¹	ChemAxon
Polarizability	27.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00016141

Chemspider ID

8035925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9860226

PDB ID

Not Available

ChEBI ID

66624

Good Scents ID

Not Available

References

General References

Bhandari R, Eguchi T, Sekine A, Ohashi Y, Kakinuma K, Ito M, Mizoue K: Structure of NG-061, a novel potentiator of nerve growth factor (NGF) isolated from Penicillium minioluteum F-4627. J Antibiot (Tokyo). 1999 Mar;52(3):231-4. doi: 10.7164/antibiotics.52.231. [PubMed:10348037 ]
Eguchi T, Kanai S, Kakinuma K, Okazaki T, Mizoue K: Synthesis of NG-061 and its analogs, and their biological evaluation as an enhancer of nerve growth factor. Chem Pharm Bull (Tokyo). 2000 Oct;48(10):1470-3. doi: 10.1248/cpb.48.1470. [PubMed:11045453 ]
Ito M, Sakai N, Ito K, Mizobe F, Hanada K, Mizoue K: A novel fungal metabolite NG-061 enhances and mimics neurotrophic effect of nerve growth factor (NGF) on neurite outgrowth in PC12 cells. J Antibiot (Tokyo). 1999 Mar;52(3):224-30. doi: 10.7164/antibiotics.52.224. [PubMed:10348036 ]

Showing NP-Card for NG 061 (NP0061434)

MOL for NP0061434 (NG 061)

3D MOL for NP0061434 (NG 061)

3D SDF for NP0061434 (NG 061)

3D-SDF for NP0061434 (NG 061)

PDB for NP0061434 (NG 061)

3D PDB for NP0061434 (NG 061)

SMILES for NP0061434 (NG 061)

INCHI for NP0061434 (NG 061)

Structure for NP0061434 (NG 061)

3D Structure for NP0061434 (NG 061)