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Showing NP-Card for Buccoxime (NP0337632)

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Record Information
Version2.0
Created at2024-09-11 11:41:39 UTC
Updated at2024-09-11 11:41:39 UTC
NP-MRD IDNP0337632
Secondary Accession NumbersNone
Natural Product Identification
Common NameBuccoxime
Description Buccoxime was first documented in 2023 (PMID: 37059348). Based on a literature review very few articles have been published on Buccoxime.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337632 (Buccoxime)


  Mrv2104 05262314132D          

 12 13  0  0  0  0            999 V2000
   -0.0020   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
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3D MOL for NP0337632 (Buccoxime)

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3D SDF for NP0337632 (Buccoxime)

  Mrv2104 05262314132D          

 12 13  0  0  0  0            999 V2000
   -0.0020   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC(C)(CCC1)C2=NO

> <INCHI_IDENTIFIER>
InChI=1/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3

> <INCHI_KEY>
RADAAKRXEPVXBU-UHFFFAOYNA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.252

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.264328870617547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine

> <JCHEM_LOGP>
3.2319493086666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.569562257936905

> <JCHEM_PKA_STRONGEST_BASIC>
2.0432264128218933

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
48.4179

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337632 (Buccoxime)
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PDB for NP0337632 (Buccoxime)
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      -0.004  -0.812   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.903   0.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.008  -1.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.713  -1.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.107  -3.066   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.656  -2.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.933  -0.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.144   1.104   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -1.396   1.082   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    9   10   11                                                  
CONECT    9    1    4    6    8                                             
CONECT   10    2    5    7    8                                             
CONECT   11    8   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0337632 (Buccoxime)
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SMILES for NP0337632 (Buccoxime)
CC12CCC(C)(CCC1)C2=NO
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INCHI for NP0337632 (Buccoxime)
InChI=1/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3
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SynonymsNot Available
Chemical FormulaC10H17NO
Average Mass167.2520 Da
Monoisotopic Mass167.13101 Da
IUPAC NameN-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine
Traditional NameN-{1,5-dimethylbicyclo[3.2.1]octan-8-ylidene}hydroxylamine
CAS Registry NumberNot Available
SMILES
CC12CCC(C)(CCC1)C2=NO
InChI Identifier
InChI=1/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3
InChI KeyRADAAKRXEPVXBU-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
logP3.23ChemAxon
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)2.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.42 m³·mol⁻¹ChemAxon
Polarizability19.26 ųChemAxon
Number of Rings2ChemAxon
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 References
  1. Balcerzak L, Surowiak AK, Groborz K, Strozak S, Piekarska K, Strub DJ: Comparative evaluation of mutagenic, genotoxic, cytotoxic, and antimicrobial effects of flavour and fragrance aldehydes, ketones, oximes, and oxime ethers. Toxicology. 2023 May 15;490:153510. doi: 10.1016/j.tox.2023.153510. Epub 2023 Apr  13. [PubMed:37059348  ]