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Showing NP-Card for beta-Caryophyllene alcohol acetate (NP0338101)

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Record Information
Version2.0
Created at2024-09-11 13:50:33 UTC
Updated at2024-09-11 13:50:34 UTC
NP-MRD IDNP0338101
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Caryophyllene alcohol acetate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338101 (beta-Caryophyllene alcohol acetate)


  Mrv2104 05262316222D          

 19 21  0  0  0  0            999 V2000
   -0.2990    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
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3D MOL for NP0338101 (beta-Caryophyllene alcohol acetate)

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3D SDF for NP0338101 (beta-Caryophyllene alcohol acetate)

  Mrv2104 05262316222D          

 19 21  0  0  0  0            999 V2000
   -0.2990    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3

> <INCHI_KEY>
SJDDHMSVZMBJPH-UHFFFAOYNA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.409

> <EXACT_MASS>
264.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.630800327557566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4,8-trimethyltricyclo[6.3.1.0^{2,5}]dodecan-1-yl acetate

> <JCHEM_LOGP>
3.8681591516666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.012032380511575

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.65339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,4,8-trimethyltricyclo[6.3.1.0^{2,5}]dodecan-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338101 (beta-Caryophyllene alcohol acetate)
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PDB for NP0338101 (beta-Caryophyllene alcohol acetate)
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      -0.558   2.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.558   0.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.093   0.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.017  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.712  -1.767   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.326  -2.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.093  -3.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.096  -3.459   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.444  -2.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.749  -1.459   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.558  -1.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.520  -0.230   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.749   0.846   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.942   3.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.093   2.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.633   2.537   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.147   2.334   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.633   2.735   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.056   3.423   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12                                                       
CONECT   11    6   12                                                       
CONECT   12    2   10   11   13                                             
CONECT   13   12   17                                                       
CONECT   14   15                                                            
CONECT   15    1    3   14   16                                             
CONECT   16   15                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0338101 (beta-Caryophyllene alcohol acetate)
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SMILES for NP0338101 (beta-Caryophyllene alcohol acetate)
CC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C
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INCHI for NP0338101 (beta-Caryophyllene alcohol acetate)
InChI=1/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3
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SynonymsNot Available
Chemical FormulaC17H28O2
Average Mass264.4090 Da
Monoisotopic Mass264.20893 Da
IUPAC Name4,4,8-trimethyltricyclo[6.3.1.0^{2,5}]dodecan-1-yl acetate
Traditional Name4,4,8-trimethyltricyclo[6.3.1.0^{2,5}]dodecan-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C
InChI Identifier
InChI=1/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3
InChI KeySJDDHMSVZMBJPH-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
logP3.87ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.65 m³·mol⁻¹ChemAxon
Polarizability31.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available