NP-MRD: Showing NP-Card for Euthyroideone C (NP0069872)

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Record Information

Version

2.0

Created at

2022-04-28 15:11:21 UTC

Updated at

2022-04-28 15:11:21 UTC

NP-MRD ID

NP0069872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euthyroideone C

Description

Euthyroideone C belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Euthyroideone C is found in Euthyroides episcopalis and Honophymia conferta. Based on a literature review very few articles have been published on Euthyroideone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.6585   -1.2743   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.3945   -0.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.6509   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.5457    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    1.3410    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    2.1770    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    3.6438    2.3330 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    1.9330    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    2.7218    2.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    0.8674    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.0262    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    0.2087    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.6315   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -1.3381   -0.7837 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0153   -2.6410   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.2925   -2.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.2358   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.6736    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.6347    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488   -2.0174   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603   -1.8731   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -0.6357   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    0.7970   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    2.3722    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -1.4721   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.2435   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -0.5925   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.6556    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -1.3736    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.4255    1.1099 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
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 13  2  1  0
 12  5  1  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
 13 25  1  0
 17 26  1  0
 17 27  1  0
 18 28  1  0
 18 29  1  0
 19 30  1  0
M  END


  Mrv1652304282217112D          

 19 21  0  0  0  0            999 V2000
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=CC2=C(Br)C(=O)C3=C(C2=C1)S(=O)(=O)CCN3

> <INCHI_IDENTIFIER>
InChI=1S/C12H11BrN2O3S/c1-15-4-2-7-8(6-15)12-10(11(16)9(7)13)14-3-5-19(12,17)18/h2,4,6,14H,3,5H2,1H3

> <INCHI_KEY>
LJHKGWNUHSHKIQ-UHFFFAOYSA-N

> <FORMULA>
C12H11BrN2O3S

> <MOLECULAR_WEIGHT>
343.2

> <EXACT_MASS>
341.967376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
29.524389690591484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-bromo-9-methyl-2H,3H,4H,5H,9H-1lambda6-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-0.05531644833333321

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.682046834238424

> <JCHEM_PKA_STRONGEST_BASIC>
1.7206521800371923

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
78.56630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-9-methyl-2H,3H,4H-1lambda6-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione

> <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       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.724  -0.564   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       5.184   2.104   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       3.878   2.920   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.130   3.643   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   14 Br   UNK     0       2.104  -3.231   0.000  0.00  0.00          Br+0
HETATM   15  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.564   2.104   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   18                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17    9                                                       
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₁BrN₂O₃S

Average Mass

343.2000 Da

Monoisotopic Mass

341.96738 Da

IUPAC Name

6-bromo-9-methyl-2H,3H,4H,5H,9H-1lambda6-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione

Traditional Name

6-bromo-9-methyl-2H,3H,4H-1lambda6-[1,4]thiazino[3,2-h]isoquinoline-1,1,5-trione

CAS Registry Number

Not Available

SMILES

CN1C=CC2=C(Br)C(=O)C3=C(C2=C1)S(=O)(=O)CCN3

InChI Identifier

InChI=1S/C12H11BrN2O3S/c1-15-4-2-7-8(6-15)12-10(11(16)9(7)13)14-3-5-19(12,17)18/h2,4,6,14H,3,5H2,1H3

InChI Key

LJHKGWNUHSHKIQ-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 benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Not Available

Direct Parent

Benzothiazines

Alternative Parents

Substituents

Benzothiazine
Isoquinoline
Secondary aliphatic/aromatic amine
Para-thiazine
Aryl bromide
Aryl halide
Pyridine
Benzenoid
Sulfone
Heteroaromatic compound
Secondary amine
Azacycle
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	0.56	ALOGPS
logP	-0.055	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	18.68	ChemAxon
pKa (Strongest Basic)	1.72	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	78.57 m³·mol⁻¹	ChemAxon
Polarizability	29.52 Å³	ChemAxon
Number of Rings	3	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

C00028260

Chemspider ID

8602963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10427535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Euthyroideone C (NP0069872)

MOL for NP0069872 (Euthyroideone C)

3D MOL for NP0069872 (Euthyroideone C)

3D SDF for NP0069872 (Euthyroideone C)

3D-SDF for NP0069872 (Euthyroideone C)

PDB for NP0069872 (Euthyroideone C)

3D PDB for NP0069872 (Euthyroideone C)

SMILES for NP0069872 (Euthyroideone C)

INCHI for NP0069872 (Euthyroideone C)

Structure for NP0069872 (Euthyroideone C)

3D Structure for NP0069872 (Euthyroideone C)