NP-MRD: Showing NP-Card for 4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione (NP0244917)

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Record Information

Version

2.0

Created at

2022-09-07 05:49:04 UTC

Updated at

2022-09-07 05:49:04 UTC

NP-MRD ID

NP0244917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione

Description

Desferrioxamine Et2 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. 4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione is found in Streptomyces olivaceus. Based on a literature review very few articles have been published on Desferrioxamine Et2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207492D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072207492D          

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    6.5106   -3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -4.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -4.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -4.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -5.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -5.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -4.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -3.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -3.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    3.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    4.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    5.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 13 15  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON1CCCCCN=C(O)CCC(=O)N(O)CCOCCN=C(O)CCC(=O)N(O)CCOCCN=C(O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H44N6O11/c32-20-4-8-24(36)30(39)14-18-42-17-12-28-22(34)6-9-25(37)31(40)15-19-41-16-11-27-21(33)5-7-23(35)29(38)13-3-1-2-10-26-20/h38-40H,1-19H2,(H,26,32)(H,27,33)(H,28,34)

> <INCHI_KEY>
VMAKIHJOJUFDPN-UHFFFAOYSA-N

> <FORMULA>
C25H44N6O11

> <MOLECULAR_WEIGHT>
604.658

> <EXACT_MASS>
604.306806261

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.72921328492894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione

> <JCHEM_LOGP>
-3.141130799157106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.241763628504355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1746085844417475

> <JCHEM_PKA_STRONGEST_BASIC>
6.43934360061803

> <JCHEM_POLAR_SURFACE_AREA>
237.84999999999994

> <JCHEM_REFRACTIVITY>
148.07430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione

> <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  O   UNK     0       9.742  10.037   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.295   8.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.461   9.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.778   8.808   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.427   7.309   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.897   7.133   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.174   5.798   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.376   4.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.118   3.131   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.320   1.814   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.062   0.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265  -0.853   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.007  -2.202   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      14.546  -2.234   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.209  -3.519   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -3.487   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.951  -4.869   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.153  -6.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.895  -7.536   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.435  -7.568   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      12.097  -8.853   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.558  -8.821   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.760 -10.138   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.220 -10.106   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.478  -8.756   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.276  -7.439   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       7.534  -6.090   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       5.994  -6.057   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.332  -4.772   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.871  -4.805   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.590  -3.423   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.388  -2.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.646  -0.756   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.106  -0.724   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       8.443   0.561   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       7.701   1.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.499   3.228   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.757   4.577   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.555   5.895   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.813   7.244   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.611   8.562   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       7.840   9.895   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   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   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    2   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₄N₆O₁₁

Average Mass

604.6580 Da

Monoisotopic Mass

604.30681 Da

IUPAC Name

4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione

Traditional Name

4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione

CAS Registry Number

Not Available

SMILES

ON1CCCCCN=C(O)CCC(=O)N(O)CCOCCN=C(O)CCC(=O)N(O)CCOCCN=C(O)CCC1=O

InChI Identifier

InChI=1S/C25H44N6O11/c32-20-4-8-24(36)30(39)14-18-42-17-12-28-22(34)6-9-25(37)31(40)15-19-41-16-11-27-21(33)5-7-23(35)29(38)13-3-1-2-10-26-20/h38-40H,1-19H2,(H,26,32)(H,27,33)(H,28,34)

InChI Key

VMAKIHJOJUFDPN-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
Streptomyces olivaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Carboxamide group
Hydroxamic acid
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
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
logP	-3.1	ChemAxon
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	237.85 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	148.07 m³·mol⁻¹	ChemAxon
Polarizability	61.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

78434670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14671624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione (NP0244917)

MOL for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

3D MOL for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

3D SDF for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

3D-SDF for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

PDB for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

3D PDB for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

SMILES for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

INCHI for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

Structure for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)

3D Structure for NP0244917 (4,8,15,19,26,30-hexahydroxy-1,12-dioxa-4,9,15,20,26,31-hexaazacyclotritriaconta-8,19,30-triene-5,16,27-trione)