NP-MRD: Showing NP-Card for Emerimidine A (NP0010046)

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Record Information

Version

2.0

Created at

2021-01-05 19:41:44 UTC

Updated at

2021-07-15 17:04:59 UTC

NP-MRD ID

NP0010046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emerimidine A

Provided By

NPAtlas

Description

Emerimidine A belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Emerimidine A is found in Emericella sp. HK-ZJ. Emerimidine A was first documented in 2011 (PMID: 21601895). Based on a literature review very few articles have been published on Emerimidine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106543D          

 26 27  0  0  0  0            999 V2000
   -2.0591    2.8630   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    1.5194   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    0.7972    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.3575   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    0.5704   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -0.7279    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.2639    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -2.5789    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -0.5105    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -1.0445    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -1.7023   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -1.2944    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6765   -0.2367   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    0.9313   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.0246   -0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.9644   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    3.4477    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    3.2219   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.3960   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -2.9745    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -2.7986    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -1.4476   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -1.4522    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -1.5826    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -2.1544   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -0.3243   -0.2990 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  3  1  0  0  0  0
 14  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  4 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END


  Mrv1652306242106543D          

 26 27  0  0  0  0            999 V2000
   -2.0591    2.8630   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    1.5194   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    0.7972    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.3575   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    0.5704   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -0.7279    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.2639    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -2.5789    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -0.5105    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -1.0445    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -1.7023   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -1.2944    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6765   -0.2367   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    0.9313   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.0246   -0.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.9644   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    3.4477    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    3.2219   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    2.3960   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -2.9745    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -2.7986    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -1.4476   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -1.4522    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -1.5826    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -2.1544   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -0.3243   -0.2990 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9  3  1  0  0  0  0
 14  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  4 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=C1C([H])([H])N([H])C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c1-14-7-3-5-6(4-11-10(5)13)8(12)9(7)15-2/h3,12H,4H2,1-2H3,(H,11,13)

> <INCHI_KEY>
WPPQGGXKHNJQJP-UHFFFAOYSA-N

> <FORMULA>
C10H11NO4

> <MOLECULAR_WEIGHT>
209.201

> <EXACT_MASS>
209.068807838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.76483686084709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5,6-dimethoxy-2,3-dihydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.17988162433333277

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.38789272483072

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.037753439981042

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2841546211751362

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
53.495000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5,6-dimethoxy-2,3-dihydroisoindol-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.059   2.863  -0.454  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.998   1.519  -0.020  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.822   0.797   0.063  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.400   1.357  -0.283  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.533   0.570  -0.174  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.456  -0.728   0.264  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.236  -1.264   0.601  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.208  -2.579   1.037  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.915  -0.510   0.505  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.159  -1.044   0.845  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.006  -1.702  -0.042  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.820  -1.294   0.270  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.676  -0.237  -0.191  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.919   0.931  -0.476  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.330   2.025  -0.890  0.00  0.00           O+0
HETATM   16  H   UNK     0      -1.727   2.964  -1.508  0.00  0.00           H+0
HETATM   17  H   UNK     0      -1.420   3.448   0.252  0.00  0.00           H+0
HETATM   18  H   UNK     0      -3.097   3.222  -0.291  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.443   2.396  -0.631  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.682  -2.974   1.285  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.918  -2.799   0.136  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.849  -1.448  -1.107  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.062  -1.452   0.269  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.110  -1.583   1.286  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.874  -2.154  -0.445  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.709  -0.324  -0.299  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   20                                                       
CONECT    9    7   10    3                                                  
CONECT   10    9   11                                                       
CONECT   11   10   21   22   23                                             
CONECT   12    6   13   24   25                                             
CONECT   13   12   14   26                                                  
CONECT   14   13   15    5                                                  
CONECT   15   14                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    4                                                            
CONECT   20    8                                                            
CONECT   21   11                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₀H₁₁NO₄

Average Mass

209.2010 Da

Monoisotopic Mass

209.06881 Da

IUPAC Name

4-hydroxy-5,6-dimethoxy-2,3-dihydro-1H-isoindol-1-one

Traditional Name

4-hydroxy-5,6-dimethoxy-2,3-dihydroisoindol-1-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C2CNC(=O)C2=C1

InChI Identifier

InChI=1S/C10H11NO4/c1-14-7-3-5-6(4-11-10(5)13)8(12)9(7)15-2/h3,12H,4H2,1-2H3,(H,11,13)

InChI Key

WPPQGGXKHNJQJP-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, 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
Emericella sp. HK-ZJ	NPAtlas	21601895

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Isoindole
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
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	0.35	ALOGPS
logP	0.18	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.5 m³·mol⁻¹	ChemAxon
Polarizability	20.76 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

NPAtlas ID

NPA012912

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27022407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53363661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang G, Sun S, Zhu T, Lin Z, Gu J, Li D, Gu Q: Antiviral isoindolone derivatives from an endophytic fungus Emericella sp. associated with Aegiceras corniculatum. Phytochemistry. 2011 Aug;72(11-12):1436-42. doi: 10.1016/j.phytochem.2011.04.014. Epub 2011 May 23. [PubMed:21601895 ]

Showing NP-Card for Emerimidine A (NP0010046)

MOL for NP0010046 (Emerimidine A)

3D MOL for NP0010046 (Emerimidine A)

3D SDF for NP0010046 (Emerimidine A)

3D-SDF for NP0010046 (Emerimidine A)

PDB for NP0010046 (Emerimidine A)

3D PDB for NP0010046 (Emerimidine A)

SMILES for NP0010046 (Emerimidine A)

INCHI for NP0010046 (Emerimidine A)

Structure for NP0010046 (Emerimidine A)

3D Structure for NP0010046 (Emerimidine A)