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Showing NP-Card for Verimol C (NP0335577)

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Record Information
Version2.0
Created at2024-09-11 02:14:45 UTC
Updated at2024-09-11 02:14:46 UTC
NP-MRD IDNP0335577
Secondary Accession NumbersNone
Natural Product Identification
Common NameVerimol C
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335577 (Verimol C)


  Mrv2104 05262304472D          

 22 24  0  0  0  0            999 V2000
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
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 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
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 19 15  1  0  0  0  0
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 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
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3D MOL for NP0335577 (Verimol C)

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3D SDF for NP0335577 (Verimol C)

  Mrv2104 05262304472D          

 22 24  0  0  0  0            999 V2000
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
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 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1OC(C)C(O1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H20O4/c1-12-17(13-4-8-15(19-2)9-5-13)22-18(21-12)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3

> <INCHI_KEY>
LYZZEJQTEOAYRE-UHFFFAOYNA-N

> <FORMULA>
C18H20O4

> <MOLECULAR_WEIGHT>
300.354

> <EXACT_MASS>
300.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35360372067173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane

> <JCHEM_LOGP>
3.8418728516666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9620468603392767

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
83.06520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335577 (Verimol C)
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PDB for NP0335577 (Verimol C)
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       0.242   3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.802  11.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.233  -4.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.135   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.675   0.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.517  -0.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.135   8.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.580  -0.426   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.422  -1.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.954  -1.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.468  10.435   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.859  -3.078   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.698   1.905   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    8   13                                                       
CONECT    5    9   13                                                       
CONECT    6   10   14                                                       
CONECT    7   11   14                                                       
CONECT    8    4   15                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    7   16                                                       
CONECT   12    1   17   21                                                  
CONECT   13    4    5   17                                                  
CONECT   14    6    7   18                                                  
CONECT   15    8    9   19                                                  
CONECT   16   10   11   20                                                  
CONECT   17   12   13   22                                                  
CONECT   18   14   21   22                                                  
CONECT   19    2   15                                                       
CONECT   20    3   16                                                       
CONECT   21   12   18                                                       
CONECT   22   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

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3D PDB for NP0335577 (Verimol C)
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SMILES for NP0335577 (Verimol C)
COC1=CC=C(C=C1)C1OC(C)C(O1)C1=CC=C(OC)C=C1
Download
INCHI for NP0335577 (Verimol C)
InChI=1/C18H20O4/c1-12-17(13-4-8-15(19-2)9-5-13)22-18(21-12)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3
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SynonymsNot Available
Chemical FormulaC18H20O4
Average Mass300.3540 Da
Monoisotopic Mass300.13616 Da
IUPAC Name2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane
Traditional Name2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1OC(C)C(O1)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1/C18H20O4/c1-12-17(13-4-8-15(19-2)9-5-13)22-18(21-12)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3
InChI KeyLYZZEJQTEOAYRE-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
logP3.84ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.07 m³·mol⁻¹ChemAxon
Polarizability33.35 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available