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Showing NP-Card for (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide (NP0336195)

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Record Information
Version2.0
Created at2024-09-11 05:09:47 UTC
Updated at2024-09-11 05:09:47 UTC
NP-MRD IDNP0336195
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336195 ((1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide)


  Mrv2104 05262307422D          

 18 20  0  0  0  0            999 V2000
    3.4884   -1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985    2.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    1.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
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3D MOL for NP0336195 ((1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide)

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3D SDF for NP0336195 ((1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide)

  Mrv2104 05262307422D          

 18 20  0  0  0  0            999 V2000
    3.4884   -1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985    2.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    1.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C\CC2C(CC3(C)OC3CC1)OC(=O)C2=C

> <INCHI_IDENTIFIER>
InChI=1/C15H20O3/c1-9-4-6-11-10(2)14(16)17-12(11)8-15(3)13(18-15)7-5-9/h4,11-13H,2,5-8H2,1,3H3/b9-4-

> <INCHI_KEY>
ACDBVOJKXAGTJM-WTKPLQERNA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.032108981374577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-13-one

> <JCHEM_LOGP>
2.686683672333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2241583989223805

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
68.8173

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-13-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336195 ((1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide)
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PDB for NP0336195 ((1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide)
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       6.512  -3.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.891   0.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.431   4.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.117  -1.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.195  -1.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.108  -0.326   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.381   0.013   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.978   3.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.622  -1.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.713   1.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.218   1.211   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.404   2.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.491   1.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.823   3.117   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.483   2.727   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.131   3.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.396   3.696   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.966   2.997   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   11                                                       
CONECT    7    5   13                                                       
CONECT    8   12   15                                                       
CONECT    9    1    4    5                                                  
CONECT   10    2   11   14                                                  
CONECT   11    6   10   12                                                  
CONECT   12    8   11   17                                                  
CONECT   13    7   15   18                                                  
CONECT   14   10   16   17                                                  
CONECT   15    3    8   13   18                                             
CONECT   16   14                                                            
CONECT   17   12   14                                                       
CONECT   18   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

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3D PDB for NP0336195 ((1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide)
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SMILES for NP0336195 ((1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide)
C\C1=C\CC2C(CC3(C)OC3CC1)OC(=O)C2=C
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INCHI for NP0336195 ((1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide)
InChI=1/C15H20O3/c1-9-4-6-11-10(2)14(16)17-12(11)8-15(3)13(18-15)7-5-9/h4,11-13H,2,5-8H2,1,3H3/b9-4-
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SynonymsNot Available
Chemical FormulaC15H20O3
Average Mass248.3220 Da
Monoisotopic Mass248.14124 Da
IUPAC Name(8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-13-one
Traditional Name(8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-13-one
CAS Registry NumberNot Available
SMILES
C\C1=C\CC2C(CC3(C)OC3CC1)OC(=O)C2=C
InChI Identifier
InChI=1/C15H20O3/c1-9-4-6-11-10(2)14(16)17-12(11)8-15(3)13(18-15)7-5-9/h4,11-13H,2,5-8H2,1,3H3/b9-4-
InChI KeyACDBVOJKXAGTJM-WTKPLQERNA-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
logP2.69ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.82 m³·mol⁻¹ChemAxon
Polarizability27.03 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available