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Showing NP-Card for Verimol H (NP0336619)

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Record Information
Version2.0
Created at2024-09-11 07:06:54 UTC
Updated at2024-09-11 07:06:54 UTC
NP-MRD IDNP0336619
Secondary Accession NumbersNone
Natural Product Identification
Common NameVerimol H
Description Based on a literature review very few articles have been published on Verimol H.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336619 (Verimol H)


  Mrv2104 05262309392D          

 24 26  0  0  0  0            999 V2000
   -2.8546    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.6500    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
  1 19  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for NP0336619 (Verimol H)

Download
3D SDF for NP0336619 (Verimol H)

  Mrv2104 05262309392D          

 24 26  0  0  0  0            999 V2000
   -2.8546    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.6500    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
  1 19  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1OC(C)C(OC1C)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3

> <INCHI_KEY>
TWEGIGPRPZZEHS-UHFFFAOYNA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1938615891022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-bis(4-methoxyphenyl)-3,6-dimethyl-1,4-dioxane

> <JCHEM_LOGP>
3.9923368759999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.834463699693129

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
92.41660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5-bis(4-methoxyphenyl)-3,6-dimethyl-1,4-dioxane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336619 (Verimol H)
Download
PDB for NP0336619 (Verimol H)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.329   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.329   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.997   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.997   3.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.332   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.332  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.329  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.329   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   1.538   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.664  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.664  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.996  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.326  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.326  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.996  -0.772   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.661   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.995   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.664   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.661  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.995  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12   22                                                  
CONECT   12    7   11                                                       
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19    1   20                                                       
CONECT   20   19                                                            
CONECT   21    8                                                            
CONECT   22   11                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

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3D PDB for NP0336619 (Verimol H)
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SMILES for NP0336619 (Verimol H)
COC1=CC=C(C=C1)C1OC(C)C(OC1C)C1=CC=C(OC)C=C1
Download
INCHI for NP0336619 (Verimol H)
InChI=1/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H24O4
Average Mass328.4080 Da
Monoisotopic Mass328.16746 Da
IUPAC Name2,5-bis(4-methoxyphenyl)-3,6-dimethyl-1,4-dioxane
Traditional Name2,5-bis(4-methoxyphenyl)-3,6-dimethyl-1,4-dioxane
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1OC(C)C(OC1C)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3
InChI KeyTWEGIGPRPZZEHS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.99ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.42 m³·mol⁻¹ChemAxon
Polarizability37.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References