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Showing NP-Card for 3,15-Epoxy-6-caryophyllene (NP0336248)

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Record Information
Version2.0
Created at2024-09-11 05:23:15 UTC
Updated at2024-09-11 05:23:15 UTC
NP-MRD IDNP0336248
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,15-Epoxy-6-caryophyllene
Description Based on a literature review very few articles have been published on 3,15-Epoxy-6-caryophyllene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336248 (3,15-Epoxy-6-caryophyllene)


  Mrv2104 05262307552D          

 16 18  0  0  0  0            999 V2000
    3.8831    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
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3D MOL for NP0336248 (3,15-Epoxy-6-caryophyllene)

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3D SDF for NP0336248 (3,15-Epoxy-6-caryophyllene)

  Mrv2104 05262307552D          

 16 18  0  0  0  0            999 V2000
    3.8831    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C\CCC2(CO2)C2CC(C)(C)C2CC1

> <INCHI_IDENTIFIER>
InChI=1/C15H24O/c1-11-5-4-8-15(10-16-15)13-9-14(2,3)12(13)7-6-11/h5,12-13H,4,6-10H2,1-3H3/b11-5-

> <INCHI_KEY>
AURKDPLYMRHYAY-WZUFQYTHNA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.97537436447945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-6,10,10-trimethylspiro[bicyclo[7.2.0]undecane-2,2'-oxiran]-5-ene

> <JCHEM_LOGP>
3.666541583333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204694326423602

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
67.3906

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-6,10,10-trimethylspiro[bicyclo[7.2.0]undecane-2,2'-oxiran]-5-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336248 (3,15-Epoxy-6-caryophyllene)
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PDB for NP0336248 (3,15-Epoxy-6-caryophyllene)
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       7.248   2.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.755   8.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.859   7.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.295   1.273   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.812   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.801   4.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.812   5.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.961   2.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.191   6.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.101   2.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.801   2.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.295   5.707   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.961   4.937   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.525   7.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.435   3.490   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.101   4.260   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8    4   15                                                       
CONECT    9   13   14                                                       
CONECT   10   15   16                                                       
CONECT   11    1    5    6                                                  
CONECT   12    7   13   14                                                  
CONECT   13    9   12   15                                                  
CONECT   14    2    3    9   12                                             
CONECT   15    8   10   13   16                                             
CONECT   16   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

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3D PDB for NP0336248 (3,15-Epoxy-6-caryophyllene)
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SMILES for NP0336248 (3,15-Epoxy-6-caryophyllene)
C\C1=C\CCC2(CO2)C2CC(C)(C)C2CC1
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INCHI for NP0336248 (3,15-Epoxy-6-caryophyllene)
InChI=1/C15H24O/c1-11-5-4-8-15(10-16-15)13-9-14(2,3)12(13)7-6-11/h5,12-13H,4,6-10H2,1-3H3/b11-5-
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SynonymsNot Available
Chemical FormulaC15H24O
Average Mass220.3560 Da
Monoisotopic Mass220.18272 Da
IUPAC Name(5Z)-6,10,10-trimethylspiro[bicyclo[7.2.0]undecane-2,2'-oxiran]-5-ene
Traditional Name(5Z)-6,10,10-trimethylspiro[bicyclo[7.2.0]undecane-2,2'-oxiran]-5-ene
CAS Registry NumberNot Available
SMILES
C\C1=C\CCC2(CO2)C2CC(C)(C)C2CC1
InChI Identifier
InChI=1/C15H24O/c1-11-5-4-8-15(10-16-15)13-9-14(2,3)12(13)7-6-11/h5,12-13H,4,6-10H2,1-3H3/b11-5-
InChI KeyAURKDPLYMRHYAY-WZUFQYTHNA-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
logP3.67ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.39 m³·mol⁻¹ChemAxon
Polarizability26.98 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 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