NP-MRD: Showing NP-Card for 10a (NP0333717)

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Record Information

Version

2.0

Created at

2024-08-11 11:45:13 UTC

Updated at

2024-11-01 00:35:15 UTC

NP-MRD ID

NP0333717

Natural Product DOI

https://doi.org/10.57994/3196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10a

Description

10A belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring. 10a was first documented in 2024 (PMID: 39308179). Based on a literature review a small amount of articles have been published on 10a (PMID: 39297360) (PMID: 39305434) (PMID: 39305290) (PMID: 39300785).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04252314182D          

 15 15  0  0  0  0            999 V2000
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1=C(O)C(Br)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17BrO2/c1-2-3-4-5-6-9-7-8-10(14)11(13)12(9)15/h7-8,14-15H,2-6H2,1H3

> <INCHI_KEY>
RVWPKNSPLZMWEJ-UHFFFAOYSA-N

> <FORMULA>
C12H17BrO2

> <MOLECULAR_WEIGHT>
273.17

> <EXACT_MASS>
272.041193

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.286518289191594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromo-4-hexylbenzene-1,3-diol

> <JCHEM_LOGP>
4.871132512333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.582415277257123

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20974787777481

> <JCHEM_PKA_STRONGEST_BASIC>
-6.340398173776567

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
65.68880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-4-hexylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-23         0                                  
HETATM    1  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0      -6.668  -0.770   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    2   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇BrO₂

Average Mass

273.1700 Da

Monoisotopic Mass

272.04119 Da

IUPAC Name

2-bromo-4-hexylbenzene-1,3-diol

Traditional Name

2-bromo-4-hexylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCCC1=C(O)C(Br)=C(O)C=C1

InChI Identifier

InChI=1S/C12H17BrO2/c1-2-3-4-5-6-9-7-8-10(14)11(13)12(9)15/h7-8,14-15H,2-6H2,1H3

InChI Key

RVWPKNSPLZMWEJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	Not Available	Sanket shete	2024-08-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Not Available	Sanket shete	2024-08-11	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

2-bromophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Bromobenzene
Monocyclic benzene moiety
Bromoalkene
Haloalkene
Vinyl halide
Vinyl bromide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen 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	4.87	ChemAxon
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	65.69 m³·mol⁻¹	ChemAxon
Polarizability	26.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

151787299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lai A, Hinz S, Dong A, Lustig M, LaBarge MA, Sohn LL: Multi-Zone Visco-Node-Pore Sensing: A Microfluidic Platform for Multi-Frequency Viscoelastic Phenotyping of Single Cells. Adv Sci (Weinh). 2024 Nov;11(43):e2406013. doi: 10.1002/advs.202406013. Epub 2024 Sep 23. [PubMed:39308179 ]
Lim PL, Freiberg AA, Melnic CM, Bedair HS: Patient-reported outcomes in total hip arthroplasty for patients with anatomically contoured femoral heads. Hip Int. 2024 Nov;34(6):748-753. doi: 10.1177/11207000241282985. Epub 2024 Sep 19. [PubMed:39297360 ]
Hecktheuer AS, Santos CM, Ferreira FA, Barbosa AS, Isaac L, Marques MV, Mazzon RR: The Leptospira interrogans proteome's response to zinc highlights the potential involvement of this metal in translational-machinery and virulence. Biometals. 2024 Dec;37(6):1677-1698. doi: 10.1007/s10534-024-00634-w. Epub 2024 Sep 21. [PubMed:39305434 ]
Abramczyk H, Surmacki JM, Kopec M: A Novel HER2 Protein Identification Methodology in Breast Cancer Cells Using Raman Spectroscopy and Raman Imaging: An Analytical Validation Study. J Med Chem. 2024 Oct 10;67(19):17629-17639. doi: 10.1021/acs.jmedchem.4c01591. Epub 2024 Sep 21. [PubMed:39305290 ]
Gao J, Yan X, Gu X, Fu X, Chang Q, Zhang Z, Wang Y, Huang C, Li Y: The Alkynyl pi Bond of sp-C Enhanced Rapid, Reversible Li-C Coupling to Accelerate Reaction Kinetics of Lithium Ions. J Am Chem Soc. 2024 Oct 2;146(39):27030-27039. doi: 10.1021/jacs.4c08920. Epub 2024 Sep 19. [PubMed:39300785 ]

Showing NP-Card for 10a (NP0333717)

MOL for NP0333717 (10a)

3D MOL for NP0333717 (10a)

3D SDF for NP0333717 (10a)

3D-SDF for NP0333717 (10a)

PDB for NP0333717 (10a)

3D PDB for NP0333717 (10a)

SMILES for NP0333717 (10a)

INCHI for NP0333717 (10a)

Structure for NP0333717 (10a)

3D Structure for NP0333717 (10a)