NP-MRD: Showing NP-Card for Purpuramine J (NP0080854)

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Record Information

Version

1.0

Created at

2022-04-29 01:50:23 UTC

Updated at

2022-04-29 01:50:23 UTC

NP-MRD ID

NP0080854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purpuramine J

Description

Purpuramine J belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Purpuramine J is found in Druinella sp. It was first documented in 2002 (PMID: 12502317). Based on a literature review a significant number of articles have been published on Purpuramine J (PMID: 35490355) (PMID: 35490354) (PMID: 35490353) (PMID: 35490352).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203502D          

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M  END

     RDKit          3D

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M  CHG  2  25   1  28  -1
M  END


  Mrv1652304292203502D          

 34 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0080854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C\C(=N\O)C(=O)NCCC2=CC(Br)=C(OCCCN(C)(C)=O)C(Br)=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20-

> <INCHI_KEY>
FRLHXVVWMAEBOU-RRAHZORUSA-N

> <FORMULA>
C23H28Br3N3O5

> <MOLECULAR_WEIGHT>
666.205

> <EXACT_MASS>
662.95791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04390556237187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,6-dibromo-4-{2-[(2Z)-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)-N,N-dimethylpropanamine oxide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
4.284705755999999

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.37308215165473

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.168976623963417

> <JCHEM_PKA_STRONGEST_BASIC>
4.086025923146309

> <JCHEM_POLAR_SURFACE_AREA>
107.03000000000002

> <JCHEM_REFRACTIVITY>
143.344

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,6-dibromo-4-{2-[(2Z)-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)-N,N-dimethylpropanamine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -2.667  -7.700   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      12.003 -11.550   0.000  0.00  0.00          Br+0
HETATM   30  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0       0.000  -3.080   0.000  0.00  0.00          Br+0
HETATM   33  C   UNK     0      -8.772  -5.954   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.232  -3.286   0.000  0.00  0.00           C+0
CONECT    1    2    3   33   34                                             
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30                                                            
CONECT   32    8                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈Br₃N₃O₅

Average Mass

666.2050 Da

Monoisotopic Mass

662.95791 Da

IUPAC Name

3-(2,6-dibromo-4-{2-[(2Z)-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)-N,N-dimethylpropanamine oxide

Traditional Name

3-(2,6-dibromo-4-{2-[(2Z)-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)-N,N-dimethylpropanamine oxide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C\C(=N\O)C(=O)NCCC2=CC(Br)=C(OCCCN(C)(C)=O)C(Br)=C2)C=C1Br

InChI Identifier

InChI=1S/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20-

InChI Key

FRLHXVVWMAEBOU-RRAHZORUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Druinella sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Bromobenzene
Fatty amide
Monocyclic benzene moiety
Aryl halide
Fatty acyl
Aryl bromide
Ketoxime
Trialkyl amine oxide
Secondary carboxylic acid amide
Carboxamide group
Oxime
Trisubstituted n-oxide
N-oxide
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.82	ALOGPS
logP	4.28	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	4.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.34 m³·mol⁻¹	ChemAxon
Polarizability	57.04 Å³	ChemAxon
Number of Rings	2	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

C00046336

Chemspider ID

7853946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9579588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]
Tabudravu JN, Jaspars M: Purealidin S and purpuramine J, bromotyrosine alkaloids from the Fijian marine sponge Druinella sp. J Nat Prod. 2002 Dec;65(12):1798-801. doi: 10.1021/np020275n. [PubMed:12502317 ]

Showing NP-Card for Purpuramine J (NP0080854)

MOL for NP0080854 (Purpuramine J)

3D MOL for NP0080854 (Purpuramine J)

3D SDF for NP0080854 (Purpuramine J)

3D-SDF for NP0080854 (Purpuramine J)

PDB for NP0080854 (Purpuramine J)

3D PDB for NP0080854 (Purpuramine J)

SMILES for NP0080854 (Purpuramine J)

INCHI for NP0080854 (Purpuramine J)

Structure for NP0080854 (Purpuramine J)

3D Structure for NP0080854 (Purpuramine J)