NP-MRD: Showing NP-Card for (11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (NP0248891)

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Record Information

Version

2.0

Created at

2022-09-07 11:18:28 UTC

Updated at

2022-09-07 11:18:28 UTC

NP-MRD ID

NP0248891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

Description

(11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione, also known as mycinamicin VIII, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. (11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is found in Micromonospora griseorubida. Based on a literature review very few articles have been published on (11Z,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072213182D          

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M  END

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M  END


  Mrv1652309072213182D          

 36 37  0  0  0  0            999 V2000
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)CCC(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC(C)C(=O)\C=C/C=C/C1C

> <INCHI_IDENTIFIER>
InChI=1S/C29H49NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-13,18-23,25,27-29,33H,9,14-17H2,1-8H3/b12-10+,13-11-

> <INCHI_KEY>
SEOGCBXINQPHTN-FAEGWCMCSA-N

> <FORMULA>
C29H49NO6

> <MOLECULAR_WEIGHT>
507.712

> <EXACT_MASS>
507.355988302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
56.82308347386684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z,13E)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

> <JCHEM_LOGP>
5.3618899146666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.832101565244272

> <JCHEM_PKA_STRONGEST_BASIC>
8.380998368974073

> <JCHEM_POLAR_SURFACE_AREA>
85.30000000000001

> <JCHEM_REFRACTIVITY>
143.8713

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11Z,13E)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

> <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       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.669   3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.295   5.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
Mycinamicin VIII	MeSH

Chemical Formula

C₂₉H₄₉NO₆

Average Mass

507.7120 Da

Monoisotopic Mass

507.35599 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)CCC(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC(C)C(=O)\C=C/C=C/C1C

InChI Identifier

InChI=1S/C29H49NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-13,18-23,25,27-29,33H,9,14-17H2,1-8H3/b12-10+,13-11-

InChI Key

SEOGCBXINQPHTN-FAEGWCMCSA-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
Micromonospora griseorubida	LOTUS Database	35616633

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
Macrolide
Oxane
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Organopnictogen compound
Aldehyde
Alcohol
Organonitrogen compound
Organic oxide
Amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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

57487160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (NP0248891)

MOL for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D MOL for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D SDF for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D-SDF for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

PDB for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D PDB for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

SMILES for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

INCHI for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

Structure for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D Structure for NP0248891 ((11z,13e)-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione)