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Showing NP-Card for Menadiol dibutyrate (NP0337578)

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Record Information
Version2.0
Created at2024-09-11 11:27:36 UTC
Updated at2024-09-11 11:27:36 UTC
NP-MRD IDNP0337578
Secondary Accession NumbersNone
Natural Product Identification
Common NameMenadiol dibutyrate
DescriptionMenadiol dibutyrate, also known as karan or vitamin K4-dibutyrat, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Menadiol dibutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337578 (Menadiol dibutyrate)


  Mrv0541 05061306392D          

 23 24  0  0  0  0            999 V2000
   10.0026    0.0000    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
Download

3D MOL for NP0337578 (Menadiol dibutyrate)

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3D SDF for NP0337578 (Menadiol dibutyrate)

  Mrv0541 05061306392D          

 23 24  0  0  0  0            999 V2000
   10.0026    0.0000    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OC1=CC(C)=C(OC(=O)CCC)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O4/c1-4-8-17(20)22-16-12-13(3)19(23-18(21)9-5-2)15-11-7-6-10-14(15)16/h6-7,10-12H,4-5,8-9H2,1-3H3

> <INCHI_KEY>
TUWJQNVAGYRRHA-UHFFFAOYSA-N

> <FORMULA>
C19H22O4

> <MOLECULAR_WEIGHT>
314.3756

> <EXACT_MASS>
314.151809192

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3812863621257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(butanoyloxy)-2-methylnaphthalen-1-yl butanoate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.980874934666667

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.88159149851696

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
88.26999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(butanoyloxy)-2-methylnaphthalen-1-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337578 (Menadiol dibutyrate)
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PDB for NP0337578 (Menadiol dibutyrate)
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      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   13                                                            
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    4   17                                                       
CONECT    9    5   18                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12   13   16                                                       
CONECT   13    3   12   19                                                  
CONECT   14   10   15   16                                                  
CONECT   15   11   14   19                                                  
CONECT   16   12   14   22                                                  
CONECT   17    8   20   22                                                  
CONECT   18    9   21   23                                                  
CONECT   19   13   15   23                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   16   17                                                       
CONECT   23   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0337578 (Menadiol dibutyrate)
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SMILES for NP0337578 (Menadiol dibutyrate)
CCCC(=O)OC1=CC(C)=C(OC(=O)CCC)C2=CC=CC=C12
Download
INCHI for NP0337578 (Menadiol dibutyrate)
InChI=1S/C19H22O4/c1-4-8-17(20)22-16-12-13(3)19(23-18(21)9-5-2)15-11-7-6-10-14(15)16/h6-7,10-12H,4-5,8-9H2,1-3H3
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View in JSmol
Synonyms
ValueSource
Menadiol dibutyric acidGenerator
1,4-Naphthalenediol, 2-methyl-, dibutyrateHMDB
2-Methyl-1,4-naphthalenediol dibutyrateHMDB
2-Methyl-1,4-naphthohydrochinon-dibutyratHMDB
KaranHMDB
KaranumHMDB
Menadiol-dibutyratHMDB
Vitamin K4-dibutyratHMDB
4-(Butanoyloxy)-3-methylnaphthalen-1-yl butanoic acidGenerator
Chemical FormulaC19H22O4
Average Mass314.3756 Da
Monoisotopic Mass314.15181 Da
IUPAC Name4-(butanoyloxy)-2-methylnaphthalen-1-yl butanoate
Traditional Name4-(butanoyloxy)-2-methylnaphthalen-1-yl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OC1=CC(C)=C(OC(=O)CCC)C2=CC=CC=C12
InChI Identifier
InChI=1S/C19H22O4/c1-4-8-17(20)22-16-12-13(3)19(23-18(21)9-5-2)15-11-7-6-10-14(15)16/h6-7,10-12H,4-5,8-9H2,1-3H3
InChI KeyTUWJQNVAGYRRHA-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 naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNot Available
Direct ParentNaphthalenes  
Alternative Parents
Substituents
  • Naphthalene
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP4.65ALOGPS
logP4.98ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity88.27 m³·mol⁻¹ChemAxon
Polarizability34.38 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032726  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010687  
KNApSAcK IDNot Available
Chemspider ID37223  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound40747  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available