NP-MRD: Showing NP-Card for 2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one (NP0286215)

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Record Information

Version

2.0

Created at

2022-09-09 14:42:00 UTC

Updated at

2022-09-09 14:42:00 UTC

NP-MRD ID

NP0286215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one

Description

2,4,11,12,13-Pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle. Based on a literature review very few articles have been published on 2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216422D          

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> <DATABASE_ID>
NP0286215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CN=C(O)C=C(O)C=CC(C)=CC=CC(O)C(O)C(O)C(=O)C=CC=CC(C)=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO6/c1-20-10-5-4-6-12-22(3)19-29-26(33)18-23(30)17-16-21(2)13-9-15-25(32)28(35)27(34)24(31)14-8-7-11-20/h4-18,22,25,27-28,30,32,34-35H,19H2,1-3H3,(H,29,33)

> <INCHI_KEY>
HRAPIHJIKATMEB-UHFFFAOYSA-N

> <FORMULA>
C28H35NO6

> <MOLECULAR_WEIGHT>
481.589

> <EXACT_MASS>
481.246437851

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.15674051372555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one

> <JCHEM_LOGP>
2.398034702701078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.739604490803519

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.41095065199889

> <JCHEM_PKA_STRONGEST_BASIC>
6.488246689512258

> <JCHEM_POLAR_SURFACE_AREA>
130.58

> <JCHEM_REFRACTIVITY>
149.03390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.018   4.249   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.335   5.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.189   6.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.726   6.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.409   5.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.555   4.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.238   2.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.384   1.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.921   1.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.067   0.108   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.214  -1.174   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.897  -2.554   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.433  -2.653   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.043  -3.836   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.726  -5.216   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.263  -5.314   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.872  -6.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.335  -6.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.481  -7.681   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.164  -9.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.945  -7.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.262  -6.202   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.115  -4.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.432  -3.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.895  -3.441   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.286  -2.258   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.749  -2.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.603  -0.878   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.066  -0.779   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.457   0.404   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.994   0.305   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.774   1.784   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.628   3.066   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.945   4.446   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.798   5.727   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   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   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅NO₆

Average Mass

481.5890 Da

Monoisotopic Mass

481.24644 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CN=C(O)C=C(O)C=CC(C)=CC=CC(O)C(O)C(O)C(=O)C=CC=CC(C)=CC=CC=C1

InChI Identifier

InChI=1S/C28H35NO6/c1-20-10-5-4-6-12-22(3)19-29-26(33)18-23(30)17-16-21(2)13-9-15-25(32)28(35)27(34)24(31)14-8-7-11-20/h4-18,22,25,27-28,30,32,34-35H,19H2,1-3H3,(H,29,33)

InChI Key

HRAPIHJIKATMEB-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Cyclic carboximidic acids

Alternative Parents

Substituents

Cyclic carboximidic acid
Ketone
Secondary alcohol
Cyclic ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Enol
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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

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

76214066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one (NP0286215)

MOL for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

3D MOL for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

3D SDF for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

3D-SDF for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

PDB for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

3D PDB for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

SMILES for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

INCHI for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

Structure for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)

3D Structure for NP0286215 (2,4,11,12,13-pentahydroxy-7,19,25-trimethyl-1-azacyclohexacosa-1,3,5,7,9,15,17,19,21,23-decaen-14-one)