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Showing NP-Card for Dihydroparthenolide (NP0046774)

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Record Information
Version2.0
Created at2022-03-17 20:29:20 UTC
Updated at2022-03-17 20:29:20 UTC
NP-MRD IDNP0046774
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydroparthenolide
Description Dihydroparthenolide is found in Magnolia grandiflora and Michelia compressa.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046774 (Dihydroparthenolide)


  Mrv0541 02241221202D          

 18 20  0  0  0  0            999 V2000
   -0.6737   -0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -0.0071    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
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3D MOL for NP0046774 (Dihydroparthenolide)

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3D SDF for NP0046774 (Dihydroparthenolide)

  Mrv0541 02241221202D          

 18 20  0  0  0  0            999 V2000
   -0.6737   -0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -0.0071    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C\C(C)=C\CCCC3(C)OC3C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+

> <INCHI_KEY>
CIGIQOGMEIBBRJ-RMKNXTFCSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.791375142519332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-8-en-13-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.9296378939999994

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24301140379108

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
68.74950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-8-en-13-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046774 (Dihydroparthenolide)
Download
PDB for NP0046774 (Dihydroparthenolide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.258  -1.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.130  -1.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.486  -1.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.211   0.322   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.568   1.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.236   2.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.762   2.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.875   1.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.150  -0.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.481  -1.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.125  -2.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.599  -2.258   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.931  -3.645   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.405  -3.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.660  -4.551   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.435  -3.275   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.977  -2.101   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.681  -0.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16   17                                             
CONECT   11   10   12   16                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    2   15                                                  
CONECT   15   14                                                            
CONECT   16   11   10                                                       
CONECT   17   10                                                            
CONECT   18    5                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

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3D PDB for NP0046774 (Dihydroparthenolide)
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SMILES for NP0046774 (Dihydroparthenolide)
CC1C2C\C(C)=C\CCCC3(C)OC3C2OC1=O
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INCHI for NP0046774 (Dihydroparthenolide)
InChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O3
Average Mass250.3334 Da
Monoisotopic Mass250.15689 Da
IUPAC Name(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-8-en-13-one
Traditional Name(8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-8-en-13-one
CAS Registry NumberNot Available
SMILES
CC1C2C\C(C)=C\CCCC3(C)OC3C2OC1=O
InChI Identifier
InChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+
InChI KeyCIGIQOGMEIBBRJ-RMKNXTFCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Laurus nobilis L.FooDB
Magnolia grandifloraPlant
Michelia compressaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassGamma butyrolactones  
Direct ParentGamma butyrolactones  
Alternative Parents
Substituents
  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.39ALOGPS
logP2.93ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.75 m³·mol⁻¹ChemAxon
Polarizability27.79 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 IDFDB005877  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5381212  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available