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Showing NP-Card for Germazone (NP0064911)

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Record Information
Version2.0
Created at2022-04-28 09:12:30 UTC
Updated at2022-04-28 09:12:30 UTC
NP-MRD IDNP0064911
Secondary Accession NumbersNone
Natural Product Identification
Common NameGermazone
Description Germazone is found in Geranium macrorrhizum .
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0064911 (Germazone)


  Mrv1652304282211122D          

 16 18  0  0  1  0            999 V2000
    0.6577    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1438   -0.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5424   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9889    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -0.5735    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  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  1  0  0  0
  3 16  1  1  0  0  0
M  END
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3D MOL for NP0064911 (Germazone)

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3D SDF for NP0064911 (Germazone)

  Mrv1652304282211122D          

 16 18  0  0  1  0            999 V2000
    0.6577    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1438   -0.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5424   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9889    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -0.5735    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  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  1  0  0  0
  3 16  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0064911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C1C[C@H]2[C@]3(C)CCC[C@]2(C)[C@@H]3C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-9(2)10-8-11-14(3)6-5-7-15(11,4)13(14)12(10)16/h11,13H,5-8H2,1-4H3/t11-,13+,14-,15-/m0/s1

> <INCHI_KEY>
BBZWSYDKASNBSO-ATGSNQNLSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6R,7S)-1,7-dimethyl-4-(propan-2-ylidene)tricyclo[4.4.0.0^{2,7}]decan-3-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.6461841823333336

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.561148141376731

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.1469

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,7S)-1,7-dimethyl-4-(propan-2-ylidene)tricyclo[4.4.0.0^{2,7}]decan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0064911 (Germazone)
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PDB for NP0064911 (Germazone)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.228   0.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.013   1.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.793  -0.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.135  -1.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.879  -0.331   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.225  -1.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.178   1.019   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.713   1.230   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.397   2.609   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.471  -0.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.011  -0.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.758   1.255   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.804  -1.412   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.750  -1.512   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.341  -0.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.424  -1.071   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7   16                                             
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7   15                                             
CONECT    6    5    1                                                       
CONECT    7    5    3    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10    4                                                       
CONECT   15    5                                                            
CONECT   16    3                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

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3D PDB for NP0064911 (Germazone)
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SMILES for NP0064911 (Germazone)
CC(C)=C1C[C@H]2[C@]3(C)CCC[C@]2(C)[C@@H]3C1=O
Download
INCHI for NP0064911 (Germazone)
InChI=1S/C15H22O/c1-9(2)10-8-11-14(3)6-5-7-15(11,4)13(14)12(10)16/h11,13H,5-8H2,1-4H3/t11-,13+,14-,15-/m0/s1
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SynonymsNot Available
Chemical FormulaC15H22O
Average Mass218.3400 Da
Monoisotopic Mass218.16707 Da
IUPAC Name(1S,2R,6R,7S)-1,7-dimethyl-4-(propan-2-ylidene)tricyclo[4.4.0.0^{2,7}]decan-3-one
Traditional Name(1S,2R,6R,7S)-1,7-dimethyl-4-(propan-2-ylidene)tricyclo[4.4.0.0^{2,7}]decan-3-one
CAS Registry NumberNot Available
SMILES
CC(C)=C1C[C@H]2[C@]3(C)CCC[C@]2(C)[C@@H]3C1=O
InChI Identifier
InChI=1S/C15H22O/c1-9(2)10-8-11-14(3)6-5-7-15(11,4)13(14)12(10)16/h11,13H,5-8H2,1-4H3/t11-,13+,14-,15-/m0/s1
InChI KeyBBZWSYDKASNBSO-ATGSNQNLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Geranium macrorrhizumPlant
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
logP2.95ALOGPS
logP3.65ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.15 m³·mol⁻¹ChemAxon
Polarizability0 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available