NP-MRD: Showing NP-Card for macrocin (NP0280582)

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Record Information

Version

2.0

Created at

2022-09-09 06:27:11 UTC

Updated at

2022-09-09 06:27:11 UTC

NP-MRD ID

NP0280582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

macrocin

Description

macrocin is found in Streptomyces fradiae.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533006081517132D          
 
 63 66  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END

 
  Mrv1533006081517132D          
 
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  8 10  1  0  0  0  0
 18 20  1  0  0  0  0
 46 48  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1

> <INCHI_KEY>
UFUYRGNJTFAODM-HQCAVAADSA-N

> <FORMULA>
C45H75NO17

> <MOLECULAR_WEIGHT>
902.085

> <EXACT_MASS>
901.503499959

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.17783679741879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-({[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.6727808003333393

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.818742109881143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.339818675216595

> <JCHEM_PKA_STRONGEST_BASIC>
7.195316799694125

> <JCHEM_POLAR_SURFACE_AREA>
249.66999999999996

> <JCHEM_REFRACTIVITY>
227.45590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
macrocin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      34.038 -22.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.363 -22.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      32.839 -23.595   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      34.038 -20.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.694 -22.089   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      35.363 -24.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      30.908 -25.094   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      35.363 -19.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.721 -19.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.694 -20.562   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      38.026 -22.863   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      33.990 -25.721   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.931 -25.903   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.908 -26.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.563 -24.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      39.016 -18.248   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.563 -27.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.238 -25.094   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.639 -15.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.238 -26.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.685 -28.600   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      28.545 -28.726   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.927 -24.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.625 -13.709   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.286 -16.073   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.927 -27.394   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      35.265 -12.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.949 -12.935   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.293 -17.648   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.066 -15.006   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.265 -11.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.281 -13.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.927 -18.436   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      36.625 -18.408   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.920 -10.642   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.590 -10.635   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      40.598 -12.914   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      32.574 -17.599   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.595 -11.395   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      33.920  -9.101   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      31.215 -18.387   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      32.644 -16.142   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      32.595 -12.949   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.890 -17.578   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.159 -13.709   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.869 -16.038   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.524 -18.366   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.222 -15.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.918 -12.949   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.538 -15.264   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.517 -19.900   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      26.718 -16.609   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      24.557 -18.289   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.557 -19.816   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      23.233 -17.523   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.233 -20.590   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      25.896 -20.590   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      21.901 -18.289   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.901 -19.816   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      23.233 -22.117   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      26.823 -22.110   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.583 -17.523   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      20.583 -20.590   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2   12   13                                                  
CONECT    7    3   14   15                                                  
CONECT    8    4   10                                                       
CONECT    9    4                                                            
CONECT   10    5   16    8                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    7   17                                                       
CONECT   15    7   18                                                       
CONECT   16   10   19                                                       
CONECT   17   14   20   21   22                                             
CONECT   18   15   23   20                                                  
CONECT   19   16   24   25                                                  
CONECT   20   17   26   18                                                  
CONECT   21   17                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19   27   28                                                  
CONECT   25   19   29   30                                                  
CONECT   26   20                                                            
CONECT   27   24   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33   34                                                  
CONECT   30   25                                                            
CONECT   31   27   35   36                                                  
CONECT   32   28   37                                                       
CONECT   33   29   38                                                       
CONECT   34   29                                                            
CONECT   35   31   39   40                                                  
CONECT   36   31                                                            
CONECT   37   32                                                            
CONECT   38   33   41   42                                                  
CONECT   39   35   43                                                       
CONECT   40   35                                                            
CONECT   41   38   44                                                       
CONECT   42   38                                                            
CONECT   43   39   45                                                       
CONECT   44   41   46   47                                                  
CONECT   45   43   48   49                                                  
CONECT   46   44   50   48                                                  
CONECT   47   44   51                                                       
CONECT   48   45   46                                                       
CONECT   49   45                                                            
CONECT   50   46   52                                                       
CONECT   51   47                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53   56   57                                                  
CONECT   55   53   58                                                       
CONECT   56   54   59   60                                                  
CONECT   57   54   61                                                       
CONECT   58   55   62   59                                                  
CONECT   59   56   63   58                                                  
CONECT   60   56                                                            
CONECT   61   57                                                            
CONECT   62   58                                                            
CONECT   63   59                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Value	Source
Tylosin C	ChEBI

Chemical Formula

C₄₅H₇₅NO₁₇

Average Mass

902.0850 Da

Monoisotopic Mass

901.50350 Da

IUPAC Name

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-({[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Traditional Name

macrocin

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC

InChI Identifier

InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1

InChI Key

UFUYRGNJTFAODM-HQCAVAADSA-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
Streptomyces fradiae	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound 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
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Alpha-hydrogen aldehyde
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Acetal
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Amine
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

macrolide antibiotic (CHEBI:17371 )
monosaccharide derivative (CHEBI:17371 )
enone (CHEBI:17371 )
disaccharide derivative (CHEBI:17371 )
aldehyde (CHEBI:17371 )
leucomycin (CHEBI:17371 )
Macrolides and lactone polyketides (C00744 )

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	1.07	ALOGPS
logP	1.67	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	249.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	227.46 m³·mol⁻¹	ChemAxon
Polarizability	96.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

4444064

KEGG Compound ID

C00744

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Macrocin

METLIN ID

Not Available

PubChem Compound

5280369

PDB ID

3ZP

ChEBI ID

17371

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for macrocin (NP0280582)

MOL for NP0280582 (macrocin)

3D MOL for NP0280582 (macrocin)

3D SDF for NP0280582 (macrocin)

3D-SDF for NP0280582 (macrocin)

PDB for NP0280582 (macrocin)

3D PDB for NP0280582 (macrocin)

SMILES for NP0280582 (macrocin)

INCHI for NP0280582 (macrocin)

Structure for NP0280582 (macrocin)

3D Structure for NP0280582 (macrocin)