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Showing NP-Card for Acetyl vitamin K5 (NP0337098)

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Record Information
Version2.0
Created at2024-09-11 09:17:48 UTC
Updated at2024-09-11 09:17:48 UTC
NP-MRD IDNP0337098
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetyl vitamin K5
DescriptionAcetyl vitamin K5, also known as K-vitrat, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Acetyl vitamin K5 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337098 (Acetyl vitamin K5)


  Mrv0541 02241216192D          

 16 17  0  0  0  0            999 V2000
    0.6566   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    1.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
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3D MOL for NP0337098 (Acetyl vitamin K5)

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3D SDF for NP0337098 (Acetyl vitamin K5)

  Mrv0541 02241216192D          

 16 17  0  0  0  0            999 V2000
    0.6566   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    1.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO2/c1-8-7-12(14-9(2)15)10-5-3-4-6-11(10)13(8)16/h3-7,16H,1-2H3,(H,14,15)

> <INCHI_KEY>
WBCVLLLKWZXXBK-UHFFFAOYSA-N

> <FORMULA>
C13H13NO2

> <MOLECULAR_WEIGHT>
215.2478

> <EXACT_MASS>
215.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.33218850638704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.410289007666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.238816775266113

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464442309345594

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4019535709488515

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
64.39330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337098 (Acetyl vitamin K5)
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PDB for NP0337098 (Acetyl vitamin K5)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.226  -2.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001  -2.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.379  -2.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.379  -0.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   0.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.226  -0.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.606   0.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.606   1.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.226   2.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.152   1.686   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.379   2.453   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.759   1.840   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.986   2.913   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.986  -0.459   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.986   2.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.373   0.461   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0337098 (Acetyl vitamin K5)
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SMILES for NP0337098 (Acetyl vitamin K5)
CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2
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INCHI for NP0337098 (Acetyl vitamin K5)
InChI=1S/C13H13NO2/c1-8-7-12(14-9(2)15)10-5-3-4-6-11(10)13(8)16/h3-7,16H,1-2H3,(H,14,15)
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Synonyms
ValueSource
4-Acetamido-2-methyl-1-naphtholHMDB
Acetyl-vitamin K5HMDB
K-VitratHMDB
KavitratHMDB
N-(4-Hydroxy-3-methyl-1-naphthalenyl)-acetamideHMDB
N-(4-Hydroxy-3-methyl-1-naphthalenyl)acetamideHMDB
N-(4-Hydroxy-3-methyl-1-naphthyl)acetamideHMDB
Vitamin K5 N-acetyl analogHMDB
N-(4-Hydroxy-3-methylnaphthalen-1-yl)ethanimidateGenerator
Chemical FormulaC13H13NO2
Average Mass215.2478 Da
Monoisotopic Mass215.09463 Da
IUPAC NameN-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide
Traditional NameN-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2
InChI Identifier
InChI=1S/C13H13NO2/c1-8-7-12(14-9(2)15)10-5-3-4-6-11(10)13(8)16/h3-7,16H,1-2H3,(H,14,15)
InChI KeyWBCVLLLKWZXXBK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNaphthols and derivatives  
Direct ParentNaphthols and derivatives  
Alternative Parents
Substituents
  • 1-naphthol
    • 

  • N-acetylarylamine
    • 

  • N-arylamide
    • 

  • Acetamide
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.94ALOGPS
logP2.41ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity64.39 m³·mol⁻¹ChemAxon
Polarizability23.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032888  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010870  
KNApSAcK IDNot Available
Chemspider ID110587  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124103  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available