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Showing NP-Card for Vulgarolide (NP0336921)

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Record Information
Version2.0
Created at2024-09-11 08:26:14 UTC
Updated at2024-09-11 08:26:14 UTC
NP-MRD IDNP0336921
Secondary Accession NumbersNone
Natural Product Identification
Common NameVulgarolide
Description Based on a literature review very few articles have been published on Vulgarolide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336921 (Vulgarolide)


  Mrv2104 05262310582D          

 20 22  0  0  0  0            999 V2000
    5.9127    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -1.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    3.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    2.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    2.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
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3D MOL for NP0336921 (Vulgarolide)

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3D SDF for NP0336921 (Vulgarolide)

  Mrv2104 05262310582D          

 20 22  0  0  0  0            999 V2000
    5.9127    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -1.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    3.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    2.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    2.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC(O)OC1C1OC(=O)C(=C)C1CCC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3

> <INCHI_KEY>
LBKCMFUBEOROEX-UHFFFAOYNA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.32

> <EXACT_MASS>
280.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95410024878195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0^{2,6}]pentadecane-4,9-dione

> <JCHEM_LOGP>
1.5183318486666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.4644876445701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9078331018505197

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
69.7347

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0^{2,6}]pentadecane-4,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336921 (Vulgarolide)
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PDB for NP0336921 (Vulgarolide)
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      11.037   1.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.403   0.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.325  -0.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.364   0.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.613   3.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.077   1.891   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.650   0.021   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.635   2.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.787  -1.018   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.295   1.726   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.652   4.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.159   2.765   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.620   2.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.326   3.994   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.581   1.559   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.262  -2.466   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.187   5.964   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.365   5.131   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.156   4.164   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.796   4.167   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   15                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   15                                                       
CONECT    7    9   15                                                       
CONECT    8    1   10   14                                                  
CONECT    9    3    7   16                                                  
CONECT   10    4    8   12                                                  
CONECT   11    5   17   19                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   15   19                                                  
CONECT   14    8   18   20                                                  
CONECT   15    2    6    7   13                                             
CONECT   16    9                                                            
CONECT   17   11                                                            
CONECT   18   14                                                            
CONECT   19   11   13                                                       
CONECT   20   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0336921 (Vulgarolide)
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SMILES for NP0336921 (Vulgarolide)
CC12CCC(O)OC1C1OC(=O)C(=C)C1CCC(=O)C2
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INCHI for NP0336921 (Vulgarolide)
InChI=1/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H20O5
Average Mass280.3200 Da
Monoisotopic Mass280.13107 Da
IUPAC Name14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0^{2,6}]pentadecane-4,9-dione
Traditional Name14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0^{2,6}]pentadecane-4,9-dione
CAS Registry NumberNot Available
SMILES
CC12CCC(O)OC1C1OC(=O)C(=C)C1CCC(=O)C2
InChI Identifier
InChI=1/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3
InChI KeyLBKCMFUBEOROEX-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
logP1.52ChemAxon
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity69.73 m³·mol⁻¹ChemAxon
Polarizability28.95 ųChemAxon
Number of Rings3ChemAxon
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