NP-MRD: Showing NP-Card for Glenthenamine C (NP0331126)

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Record Information

Version

2.0

Created at

2022-11-15 23:07:23 UTC

Updated at

2024-09-03 04:21:35 UTC

NP-MRD ID

NP0331126

Natural Product DOI

https://doi.org/10.57994/2536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glenthenamine C

Description

Glenthenamine C was first documented in 2022 (PMID: 35073486).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311162200022D          

 17 19  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  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
 10 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=NSC2=C1C(=O)C1=C(C=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H7NO3S/c1-16-12-8-9(14)6-4-2-3-5-7(6)10(15)11(8)17-13-12/h2-5H,1H3

> <INCHI_KEY>
CCCMMLCIAHLDEX-UHFFFAOYSA-N

> <FORMULA>
C12H7NO3S

> <MOLECULAR_WEIGHT>
245.25

> <EXACT_MASS>
245.014664263

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.416807923559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-4H,9H-naphtho[2,3-d][1,2]thiazole-4,9-dione

> <JCHEM_LOGP>
2.4575452209999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.431631980453214

> <JCHEM_POLAR_SURFACE_AREA>
56.26

> <JCHEM_REFRACTIVITY>
63.65280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxynaphtho[2,3-d][1,2]thiazole-4,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-NOV-22         0                                  
HETATM    1  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.275   3.481   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.782   3.801   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.705   0.770   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       6.799  -0.476   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8    3                                                       
CONECT   10    2   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15    4   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₁NO₆

Average Mass

395.4110 Da

Monoisotopic Mass

395.13689 Da

IUPAC Name

3-methoxy-4H,9H-naphtho[2,3-d][1,2]thiazole-4,9-dione

Traditional Name

3-methoxynaphtho[2,3-d][1,2]thiazole-4,9-dione

CAS Registry Number

Not Available

SMILES

[H][C@]1(CCC2=C3C=CC(=O)C4=C3C(N12)=C1C=C(CC(O)=O)O[C@H](C)C1=C4O)[C@@H](C)O

InChI Identifier

InChI=1S/C22H21NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6-7,9-10,14,24,28H,4-5,8H2,1-2H3,(H,26,27)/t9-,10-,14+/m1/s1

InChI Key

OCIPLYCMVXSIDW-RULNRJAQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. CMB-PB042		Not Available

Chemical Taxonomy

Classification

Not classified

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	2.46	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.65 m³·mol⁻¹	ChemAxon
Polarizability	23.42 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

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.1c00821

Showing NP-Card for Glenthenamine C (NP0331126)

MOL for NP0331126 (Glenthenamine C)

3D MOL for NP0331126 (Glenthenamine C)

3D SDF for NP0331126 (Glenthenamine C)

3D-SDF for NP0331126 (Glenthenamine C)

PDB for NP0331126 (Glenthenamine C)

3D PDB for NP0331126 (Glenthenamine C)

SMILES for NP0331126 (Glenthenamine C)

INCHI for NP0331126 (Glenthenamine C)

Structure for NP0331126 (Glenthenamine C)

3D Structure for NP0331126 (Glenthenamine C)