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Showing NP-Card for Rhubafuran (NP0338300)

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Record Information
Version2.0
Created at2024-09-11 14:48:18 UTC
Updated at2024-09-11 14:48:19 UTC
NP-MRD IDNP0338300
Secondary Accession NumbersNone
Natural Product Identification
Common NameRhubafuran
Description Based on a literature review very few articles have been published on Rhubafuran.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338300 (Rhubafuran)


  Mrv2104 05262317202D          

 13 14  0  0  0  0            999 V2000
    1.9324   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for NP0338300 (Rhubafuran)

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3D SDF for NP0338300 (Rhubafuran)

  Mrv2104 05262317202D          

 13 14  0  0  0  0            999 V2000
    1.9324   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(C)(CO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

> <INCHI_KEY>
GPMLJOOQCIHFET-UHFFFAOYNA-N

> <FORMULA>
C12H16O

> <MOLECULAR_WEIGHT>
176.259

> <EXACT_MASS>
176.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.733900708929212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethyl-4-phenyloxolane

> <JCHEM_LOGP>
2.8236995753333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148919240147379

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
53.937000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-4-phenyloxolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338300 (Rhubafuran)
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PDB for NP0338300 (Rhubafuran)
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       3.607  -0.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.313   4.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.191   6.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.715   5.316   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.697   7.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.746   4.172   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.728   5.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.036   2.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.528   2.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.512   0.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.252   4.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.282   3.348   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.052   0.978   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   10   12                                                       
CONECT    9   12   13                                                       
CONECT   10    1    8   13                                                  
CONECT   11    6    7   12                                                  
CONECT   12    2    8    9   11                                             
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0338300 (Rhubafuran)
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SMILES for NP0338300 (Rhubafuran)
CC1CC(C)(CO1)C1=CC=CC=C1
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INCHI for NP0338300 (Rhubafuran)
InChI=1/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H16O
Average Mass176.2590 Da
Monoisotopic Mass176.12012 Da
IUPAC Name2,4-dimethyl-4-phenyloxolane
Traditional Name2,4-dimethyl-4-phenyloxolane
CAS Registry NumberNot Available
SMILES
CC1CC(C)(CO1)C1=CC=CC=C1
InChI Identifier
InChI=1/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyGPMLJOOQCIHFET-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
logP2.82ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.94 m³·mol⁻¹ChemAxon
Polarizability20.73 ųChemAxon
Number of Rings2ChemAxon
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 ReferencesNot Available