NP-MRD: Showing NP-Card for 5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one (NP0212632)

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Record Information

Version

2.0

Created at

2022-09-05 11:21:29 UTC

Updated at

2022-09-05 11:21:29 UTC

NP-MRD ID

NP0212632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one

Description

5-[2-(1-Hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]Undecan-7-one belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one is found in Nonomuraea endophytica. Based on a literature review very few articles have been published on 5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]Undecan-7-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213212D          

 32 37  0  0  0  0            999 V2000
    0.1848    2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    3.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    3.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    4.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    5.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    5.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    5.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368    6.3981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3043    5.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    3.8932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    3.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3501    3.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052213212D          

 32 37  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0212632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=CC=CC2=C(O)C(=C1)C1=NC(CS1)C1SCC2C3SCC(C)(N3C)C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O3S3/c1-23-11-32-21(25(23)2)16-10-31-20(26(16)22(23)28)15-9-30-19(24-15)14-8-17(29-3)12-6-4-5-7-13(12)18(14)27/h4-8,15-16,20-21,27H,9-11H2,1-3H3

> <INCHI_KEY>
YMNOSVQKCORTHR-UHFFFAOYSA-N

> <FORMULA>
C23H25N3O3S3

> <MOLECULAR_WEIGHT>
487.65

> <EXACT_MASS>
487.105805199

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.695447665287276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0^{2,6}]undecan-7-one

> <JCHEM_LOGP>
4.361855196333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.084377791007963

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.702918200982866

> <JCHEM_PKA_STRONGEST_BASIC>
4.735133004937976

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
132.28159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0^{2,6}]undecan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.345   5.052   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.989   5.822   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.989   7.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.322   8.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.322   9.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.656  10.442   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.063   9.815   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.093  10.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.625  10.799   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -8.655  11.943   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0     -10.062  11.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.901   9.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.091   8.807   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0     -11.068   7.267   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      -9.850   6.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.353   6.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.375   5.501   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.706   8.088   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.166   8.111   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -8.395   9.465   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -9.987   7.406   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -10.929   6.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.323  12.293   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -3.817  11.973   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      -0.989  10.442   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.989  11.982   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.345   9.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.679  10.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.012   9.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.012   8.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.679   7.362   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.345   8.132   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   21                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12    9                                                  
CONECT   21   16   13   22                                                  
CONECT   22   21                                                            
CONECT   23    8   24                                                       
CONECT   24   23    6                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    3   27                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅N₃O₃S₃

Average Mass

487.6500 Da

Monoisotopic Mass

487.10581 Da

IUPAC Name

5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0^{2,6}]undecan-7-one

Traditional Name

5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0^{2,6}]undecan-7-one

CAS Registry Number

Not Available

SMILES

COC1=C2C=CC=CC2=C(O)C(=C1)C1=NC(CS1)C1SCC2C3SCC(C)(N3C)C(=O)N12

InChI Identifier

InChI=1S/C23H25N3O3S3/c1-23-11-32-21(25(23)2)16-10-31-20(26(16)22(23)28)15-9-30-19(24-15)14-8-17(29-3)12-6-4-5-7-13(12)18(14)27/h4-8,15-16,20-21,27H,9-11H2,1-3H3

InChI Key

YMNOSVQKCORTHR-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Nonomuraea endophytica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
Alpha-amino acid or derivatives
Anisole
N-alkylpiperazine
N-methylpiperazine
Alkyl aryl ether
Imidothiolactone
Piperazine
1,4-diazinane
Meta-thiazoline
Thiazolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hemithioaminal
Thioether
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.36	ChemAxon
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	4.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.28 m³·mol⁻¹	ChemAxon
Polarizability	50.7 Å³	ChemAxon
Number of Rings	6	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

162879569

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one (NP0212632)

MOL for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

3D MOL for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

3D SDF for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

3D-SDF for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

PDB for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

3D PDB for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

SMILES for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

INCHI for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

Structure for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)

3D Structure for NP0212632 (5-[2-(1-hydroxy-4-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-8,11-dimethyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]undecan-7-one)