NP-MRD: Showing NP-Card for (2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol (NP0246014)

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Record Information

Version

2.0

Created at

2022-09-07 07:19:02 UTC

Updated at

2022-09-07 07:19:02 UTC

NP-MRD ID

NP0246014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol

Description

(2S,3S,4S,5S,6S)-4-amino-2-methyl-6-{[(5S,6R,9S,13R)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on (2S,3S,4S,5S,6S)-4-amino-2-methyl-6-{[(5S,6R,9S,13R)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209192D          

 32 33  0  0  1  0            999 V2000
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  3 32  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072209192D          

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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CCC[C@@H](CC)C(O)=NCCC[C@H](CC)[C@@H](CC1)O[C@H]1O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N2O5/c1-5-17-10-8-11-19(7-3)24(30)27-15-9-12-18(6-2)20(14-13-17)32-25-23(29)21(26)22(28)16(4)31-25/h16-23,25,28-29H,5-15,26H2,1-4H3,(H,27,30)/t16-,17-,18-,19+,20+,21-,22+,23-,25+/m0/s1

> <INCHI_KEY>
RSMFLBIGOXZFRL-ZITOOXCHSA-N

> <FORMULA>
C25H48N2O5

> <MOLECULAR_WEIGHT>
456.668

> <EXACT_MASS>
456.356322654

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.284040645621516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6S)-4-amino-2-methyl-6-{[(5S,6R,9S,13R)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol

> <JCHEM_LOGP>
2.3069971792987496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.6919841125579

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.50607405233774

> <JCHEM_PKA_STRONGEST_BASIC>
9.1153072200606

> <JCHEM_POLAR_SURFACE_AREA>
117.53000000000002

> <JCHEM_REFRACTIVITY>
125.78290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6S)-4-amino-2-methyl-6-{[(5S,6R,9S,13R)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -3.850   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21   30                                                  
CONECT   30   29                                                            
CONECT   31   19   32                                                       
CONECT   32   31    3                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₈N₂O₅

Average Mass

456.6680 Da

Monoisotopic Mass

456.35632 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1CCC[C@@H](CC)C(O)=NCCC[C@H](CC)[C@@H](CC1)O[C@H]1O[C@@H](C)[C@@H](O)[C@H](N)[C@@H]1O

InChI Identifier

InChI=1S/C25H48N2O5/c1-5-17-10-8-11-19(7-3)24(30)27-15-9-12-18(6-2)20(14-13-17)32-25-23(29)21(26)22(28)16(4)31-25/h16-23,25,28-29H,5-15,26H2,1-4H3,(H,27,30)/t16-,17-,18-,19+,20+,21-,22+,23-,25+/m0/s1

InChI Key

RSMFLBIGOXZFRL-ZITOOXCHSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic carboximidic acid
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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

162921690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol (NP0246014)

MOL for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

3D MOL for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

3D SDF for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

3D-SDF for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

PDB for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

3D PDB for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

SMILES for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

INCHI for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

Structure for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)

3D Structure for NP0246014 ((2s,3s,4s,5s,6s)-4-amino-2-methyl-6-{[(5s,6r,9s,13r)-5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxane-3,5-diol)