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Showing NP-Card for Garcinia lactone dibutyl ester (NP0335427)

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Record Information
Version2.0
Created at2024-09-11 01:33:44 UTC
Updated at2024-09-11 01:33:45 UTC
NP-MRD IDNP0335427
Secondary Accession NumbersNone
Natural Product Identification
Common NameGarcinia lactone dibutyl ester
Description Based on a literature review very few articles have been published on Garcinia lactone dibutyl ester.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335427 (Garcinia lactone dibutyl ester)


  Mrv2104 05262304052D          

 21 21  0  0  0  0            999 V2000
   -2.4361    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    0.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -1.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  2 12  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
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3D MOL for NP0335427 (Garcinia lactone dibutyl ester)

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3D SDF for NP0335427 (Garcinia lactone dibutyl ester)

  Mrv2104 05262304052D          

 21 21  0  0  0  0            999 V2000
   -2.4361    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    0.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -1.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  2 12  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)CC1(O)C(OC1=O)C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1/C14H22O7/c1-3-5-7-19-10(15)9-14(18)11(21-13(14)17)12(16)20-8-6-4-2/h11,18H,3-9H2,1-2H3

> <INCHI_KEY>
TYDSJOYVIREIOH-UHFFFAOYNA-N

> <FORMULA>
C14H22O7

> <MOLECULAR_WEIGHT>
302.323

> <EXACT_MASS>
302.136553048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54623950086897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate

> <JCHEM_LOGP>
1.5662113533333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.355692518386546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047321359846931

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527418948345804

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
70.75530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335427 (Garcinia lactone dibutyl ester)
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PDB for NP0335427 (Garcinia lactone dibutyl ester)
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      -4.547   2.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.542   0.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.449  -0.393   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.216   3.007   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.884   2.998   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.118   0.382   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.113  -1.158   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.535  -1.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.782  -0.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.549   0.391   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.777  -1.924   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.627  -0.400   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.529  -3.025   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.885  -0.374   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.216   0.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.553  -0.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.884   0.409   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.880   2.242   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.549   3.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.787   2.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.118   3.025   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    6    7    8                                             
CONECT    4    1   18                                                       
CONECT    5    1                                                            
CONECT    6    3    9                                                       
CONECT    7    3                                                            
CONECT    8    3   12   13                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9   14                                                       
CONECT   11    9                                                            
CONECT   12    8    2                                                       
CONECT   13    8                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0335427 (Garcinia lactone dibutyl ester)
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SMILES for NP0335427 (Garcinia lactone dibutyl ester)
CCCCOC(=O)CC1(O)C(OC1=O)C(=O)OCCCC
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INCHI for NP0335427 (Garcinia lactone dibutyl ester)
InChI=1/C14H22O7/c1-3-5-7-19-10(15)9-14(18)11(21-13(14)17)12(16)20-8-6-4-2/h11,18H,3-9H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H22O7
Average Mass302.3230 Da
Monoisotopic Mass302.13655 Da
IUPAC Namebutyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate
Traditional Namebutyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)CC1(O)C(OC1=O)C(=O)OCCCC
InChI Identifier
InChI=1/C14H22O7/c1-3-5-7-19-10(15)9-14(18)11(21-13(14)17)12(16)20-8-6-4-2/h11,18H,3-9H2,1-2H3
InChI KeyTYDSJOYVIREIOH-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
logP1.57ChemAxon
pKa (Strongest Acidic)11.05ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity70.76 m³·mol⁻¹ChemAxon
Polarizability31.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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