Np mrd loader

Showing NP-Card for 1-methoxyadamantane (NP0242461)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-07 02:47:01 UTC
Updated at2022-09-07 02:47:02 UTC
NP-MRD IDNP0242461
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methoxyadamantane
Description1-Methoxyadamantane belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 1-methoxyadamantane is found in Ligusticum chuanxiong. 1-methoxyadamantane was first documented in 2000 (PMID: 10866635). Based on a literature review very few articles have been published on 1-Methoxyadamantane.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0242461 (1-methoxyadamantane)


  Mrv1652309072204472D          

 12 14  0  0  0  0            999 V2000
    0.1373   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    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
  6  7  1  0  0  0  0
  3 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for NP0242461 (1-methoxyadamantane)

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.0781    0.3501    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -0.6701    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.3268    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2086   -1.6431   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -1.3990   -0.4503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9228   -0.7463    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.5668    0.9777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2951    1.4937   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    0.8088   -1.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2032   -0.5250   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.5913   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.3517    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.1014    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.0193    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    0.9636   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.1883    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.2266   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.3745   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -1.3973    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -0.6744    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.0534    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.7908   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.3976    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    1.4777   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.4763   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -1.0207   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    0.1869   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    1.5718   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.3692    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.2230    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3 11  1  0
 11  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5 10  1  0
  5  4  1  0
  7 12  1  0
  4  3  1  0
 12  3  1  0
 10  9  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
 11 27  1  0
 11 28  1  0
  9 24  1  6
  8 22  1  0
  8 23  1  0
  7 21  1  1
  6 19  1  0
  6 20  1  0
  5 18  1  6
 10 25  1  0
 10 26  1  0
  4 16  1  0
  4 17  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for NP0242461 (1-methoxyadamantane)


  Mrv1652309072204472D          

 12 14  0  0  0  0            999 V2000
    0.1373   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    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
  6  7  1  0  0  0  0
  3 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3

> <INCHI_KEY>
VLBPHZFRABGLFH-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.515149466226298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxyadamantane

> <JCHEM_LOGP>
2.215955848666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.144565546599378

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
48.6293

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxyadamantane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0242461 (1-methoxyadamantane)

Download
PDB for NP0242461 (1-methoxyadamantane)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.256  -5.406   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.590  -4.636   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9    3                                                       
CONECT   12    7    3                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END

Download
3D PDB for NP0242461 (1-methoxyadamantane)
Download
SMILES for NP0242461 (1-methoxyadamantane)
COC12CC3CC(CC(C3)C1)C2
Download
INCHI for NP0242461 (1-methoxyadamantane)
InChI=1S/C11H18O/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC11H18O
Average Mass166.2640 Da
Monoisotopic Mass166.13577 Da
IUPAC Name1-methoxyadamantane
Traditional Name1-methoxyadamantane
CAS Registry NumberNot Available
SMILES
COC12CC3CC(CC(C3)C1)C2
InChI Identifier
InChI=1S/C11H18O/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3
InChI KeyVLBPHZFRABGLFH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ligusticum chuanxiongLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentDialkyl ethers  
Alternative Parents
Substituents
  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP2.22ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.63 m³·mol⁻¹ChemAxon
Polarizability19.52 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 ID508365  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound584854  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DeCosta DP, Bennett A, Pincock AL, Pincock JA, Stefanova R: Photochemistry of aryl tert-butyl ethers in methanol: the effect of substituents on an excited state cleavage reaction. J Org Chem. 2000 Jun 30;65(13):4162-8. doi: 10.1021/jo0002893. [PubMed:10866635  ] 
  2. LOTUS database [Link]