NP-MRD: Showing NP-Card for Euthyroideone A (NP0069870)

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Record Information

Version

2.0

Created at

2022-04-28 15:11:17 UTC

Updated at

2022-04-28 15:11:17 UTC

NP-MRD ID

NP0069870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euthyroideone A

Description

AC1NRW7A belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Euthyroideone A is found in Euthyroides episcopalis and Honophymia conferta. AC1NRW7A is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.4760   -1.8774    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.7529    0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.8805    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    0.1402    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    1.3479   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    2.3698   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    3.9392   -1.3944 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    2.2152   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    3.1617   -0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    0.9965   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.0141    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -1.5051    0.8340 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1040   -1.7029    2.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.5884   -0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.4334    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -0.3184    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    0.8691   -0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    1.4477   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    0.5951    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -2.4165    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.5362   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -2.5997   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.7848    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -1.3217    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -2.4209    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -0.7089   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -0.0865    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    1.7845   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    2.4998   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    0.9921   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    0.5966    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    0.9649    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 19  1  0
 19 18  1  0
 18  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
  4  3  2  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
  3  2  1  0
  4  5  1  0
 17 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 19 31  1  0
 19 32  1  0
 18 29  1  0
 18 30  1  0
  3 23  1  0
 15 24  1  0
 15 25  1  0
 16 26  1  0
 16 27  1  0
 17 28  1  0
M  END


  Mrv1533004201501032D          

 19 21  0  0  0  0            999 V2000
   -2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    0.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 N   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  1  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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC2=C(Br)C(=O)C3=C(C2=C1)S(=O)(=O)CCN3

> <INCHI_IDENTIFIER>
InChI=1S/C12H13BrN2O3S/c1-15-4-2-7-8(6-15)12-10(11(16)9(7)13)14-3-5-19(12,17)18/h6,14H,2-5H2,1H3

> <INCHI_KEY>
OKDFFQJKNNXBQW-UHFFFAOYSA-N

> <FORMULA>
C12H13BrN2O3S

> <MOLECULAR_WEIGHT>
345.21

> <EXACT_MASS>
343.983026

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
30.10495737577086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-bromo-9-methyl-2H,3H,4H,5H,7H,8H,9H-1λ⁶-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.9348288266666668

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.7080632889454

> <JCHEM_PKA_STRONGEST_BASIC>
3.176913741227772

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
78.47319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-9-methyl-2H,3H,4H,7H,8H-1λ⁶-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -4.207   1.127   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.437  -0.206   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      -1.897  -5.541   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.183  -5.541   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       1.183  -0.206   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -0.264   0.320   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.450   1.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.723  -2.874   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    5   13                                                  
CONECT   13   12    2                                                       
CONECT   14   11   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₃BrN₂O₃S

Average Mass

345.2100 Da

Monoisotopic Mass

343.98303 Da

IUPAC Name

6-bromo-9-methyl-2H,3H,4H,5H,7H,8H,9H-1λ⁶-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione

Traditional Name

6-bromo-9-methyl-2H,3H,4H,7H,8H-1λ⁶-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione

CAS Registry Number

Not Available

SMILES

CN1CCC2=C(Br)C(=O)C3=C(C2=C1)S(=O)(=O)CCN3

InChI Identifier

InChI=1S/C12H13BrN2O3S/c1-15-4-2-7-8(6-15)12-10(11(16)9(7)13)14-3-5-19(12,17)18/h6,14H,2-5H2,1H3

InChI Key

OKDFFQJKNNXBQW-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
Euthyroides episcopalis	LOTUS Database	35616633
Honophymia conferta	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Tetrahydropyridine
Para-thiazine
Alpha-haloketone
Sulfone
Ketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Bromoalkene
Secondary aliphatic amine
Enamine
Secondary amine
Allylamine
Vinyl bromide
Vinyl halide
Haloalkene
Organonitrogen compound
Organobromide
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.31	ALOGPS
logP	-0.93	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	18.71	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	78.47 m³·mol⁻¹	ChemAxon
Polarizability	30.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

5249295

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Euthyroideone A (NP0069870)

MOL for NP0069870 (Euthyroideone A)

3D MOL for NP0069870 (Euthyroideone A)

3D SDF for NP0069870 (Euthyroideone A)

3D-SDF for NP0069870 (Euthyroideone A)

PDB for NP0069870 (Euthyroideone A)

3D PDB for NP0069870 (Euthyroideone A)

SMILES for NP0069870 (Euthyroideone A)

INCHI for NP0069870 (Euthyroideone A)

Structure for NP0069870 (Euthyroideone A)

3D Structure for NP0069870 (Euthyroideone A)