NP-MRD: Showing NP-Card for Bancroftinone (NP0137126)

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Record Information

Version

2.0

Created at

2022-05-30 16:42:26 UTC

Updated at

2022-05-30 16:42:26 UTC

NP-MRD ID

NP0137126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bancroftinone

Description

Bancroftinone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Bancroftinone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Bancroftinone has been detected, but not quantified in, herbs and spices. This could make bancroftinone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.9935   -0.4255    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.4062   -0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    0.0359   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.0809    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -1.4613    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -2.5894    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -0.6410    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -0.9108    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -2.0414    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -0.0845   -0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    0.5080   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.3507   -1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    2.4469   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    0.8628   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    2.0666   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -1.4821    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -0.3855    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.0962    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -1.7295    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.1645    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -3.0119    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -2.0210    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379   -1.9474    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    3.4008   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    2.3190    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    2.6290   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    2.0561   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.9823   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    3.0086   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 14  2  0
 14 15  1  0
 14 11  1  0
 11 12  1  0
 12 13  1  0
 11  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
  6 20  1  0
  4 19  1  0
M  END


  Mrv0541 05061312392D          

 15 15  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3

> <INCHI_KEY>
DUTVTRPNMVUOIS-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.72299031813983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.0754068709999998

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.197557213326366

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.611097067887235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6527991488240366

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
56.409300000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    8    9                                                       
CONECT    6    1    9   11                                                  
CONECT    7    2   10   12                                                  
CONECT    8    5   10   13                                                  
CONECT    9    5    6   14                                                  
CONECT   10    7    8   11                                                  
CONECT   11    6   10   15                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    3    9                                                       
CONECT   15    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
6'-Hydroxy-2',4'-dimethoxy-3'-methylacetophenone	HMDB

Chemical Formula

C₁₁H₁₄O₄

Average Mass

210.2265 Da

Monoisotopic Mass

210.08921 Da

IUPAC Name

1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one

Traditional Name

1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethanone

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1

InChI Identifier

InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3

InChI Key

DUTVTRPNMVUOIS-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Acetophenone
Phenoxy compound
Anisole
Benzoyl
P-cresol
Phenol ether
Aryl alkyl ketone
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ether
Organic oxide
Hydrocarbon derivative
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	1.99	ALOGPS
logP	2.08	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.41 m³·mol⁻¹	ChemAxon
Polarizability	21.72 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

HMDB0041406

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021347

KNApSAcK ID

Not Available

Chemspider ID

9462259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11287272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bancroftinone (NP0137126)

MOL for NP0137126 (Bancroftinone)

3D MOL for NP0137126 (Bancroftinone)

3D SDF for NP0137126 (Bancroftinone)

3D-SDF for NP0137126 (Bancroftinone)

PDB for NP0137126 (Bancroftinone)

3D PDB for NP0137126 (Bancroftinone)

SMILES for NP0137126 (Bancroftinone)

INCHI for NP0137126 (Bancroftinone)

Structure for NP0137126 (Bancroftinone)

3D Structure for NP0137126 (Bancroftinone)