NP-MRD: Showing NP-Card for megalomicin c1 (NP0145894)

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Record Information

Version

2.0

Created at

2022-09-02 01:11:21 UTC

Updated at

2022-09-02 01:11:21 UTC

NP-MRD ID

NP0145894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

megalomicin c1

Description

Megalomicin c1 belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Thus, megalomicin C1 is considered to be a macrolide. Megalomicin c1 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. megalomicin c1 is found in Micromonospora megalomicea. Based on a literature review very few articles have been published on Megalomicin c1.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309022203112D          

 67 70  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2295    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  6  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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
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  9 27  1  0  0  0  0
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 63 65  1  0  0  0  0
  3 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  6  0  0  0
M  END

     RDKit          3D

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M  END

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> <DATABASE_ID>
NP0145894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
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> <INCHI_IDENTIFIER>
InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35+,36+,38+,39-,40+,41-,42-,43+,45+,46-,47-,48-/m1/s1

> <INCHI_KEY>
NGOSGEYHKQYUTN-XIBKBKGSSA-N

> <FORMULA>
C48H84N2O17

> <MOLECULAR_WEIGHT>
961.197

> <EXACT_MASS>
960.576999253

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
102.93047612228402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6R)-3-(acetyloxy)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-2,4-dimethyloxan-4-yl acetate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.720972082666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.080357548941702

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.542812739010273

> <JCHEM_PKA_STRONGEST_BASIC>
8.68416467786875

> <JCHEM_POLAR_SURFACE_AREA>
238.74999999999991

> <JCHEM_REFRACTIVITY>
240.67460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
megalomicin C1

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.428   3.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.990   7.340   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.990   7.340   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.463   8.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.053   9.054   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.453   9.967   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.851   0.267   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.841  -0.912   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.358  -0.645   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.348  -1.825   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      11.864  -1.557   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      12.391  -0.110   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.854  -2.737   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.821  -3.272   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.811  -4.451   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.304  -3.539   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.778  -4.986   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.315  -2.359   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.518  -3.616   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.205  -2.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   65                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   11                                                       
CONECT   27    9   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   31   41                                                  
CONECT   41   40                                                            
CONECT   42   29   43   44   56                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   55                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   47   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   45                                                       
CONECT   56   42   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63    3   66   67                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₄N₂O₁₇

Average Mass

961.1970 Da

Monoisotopic Mass

960.57700 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C

InChI Identifier

InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35+,36+,38+,39-,40+,41-,42-,43+,45+,46-,47-,48-/m1/s1

InChI Key

NGOSGEYHKQYUTN-XIBKBKGSSA-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 megalomicea	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
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

macrolide (CHEBI:29626 )
Macrolides and lactone polyketides (C11987 )
Macrolides and lactone polyketides (LMPK04000028 )

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	3.11	ALOGPS
logS	-3.7	ALOGPS

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

391738

KEGG Compound ID

C11987

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for megalomicin c1 (NP0145894)

MOL for NP0145894 (megalomicin c1)

3D MOL for NP0145894 (megalomicin c1)

3D SDF for NP0145894 (megalomicin c1)

3D-SDF for NP0145894 (megalomicin c1)

PDB for NP0145894 (megalomicin c1)

3D PDB for NP0145894 (megalomicin c1)

SMILES for NP0145894 (megalomicin c1)

INCHI for NP0145894 (megalomicin c1)

Structure for NP0145894 (megalomicin c1)

3D Structure for NP0145894 (megalomicin c1)