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Showing NP-Card for Homoadamantane (NP0085871)

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Record Information
Version2.0
Created at2022-04-29 06:18:46 UTC
Updated at2022-04-29 06:18:46 UTC
NP-MRD IDNP0085871
Secondary Accession NumbersNone
Natural Product Identification
Common NameHomoadamantane
Description Homoadamantane is found in Ajania fruticulosa .
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085871 (Homoadamantane)


  Mrv1652304292208182D          

 11 13  0  0  0  0            999 V2000
    1.7022    0.9471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5147    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    0.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9269   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.2406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9878    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
Download

3D MOL for NP0085871 (Homoadamantane)

     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2209    1.7487   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    1.5729   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.2149    0.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0448   -0.0337    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -0.5833    1.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2930    0.4572    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    0.7462   -0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702   -0.5314   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -1.4709   -0.7490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2320   -0.8805   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.8252    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    2.7601   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.8044   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    2.2888    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.8694   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    0.2345    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    0.9822    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.6116    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -0.8238    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    1.4071    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    0.0806    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    1.1956   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -1.0339   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.2562   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -2.3919   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.6847   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -0.4710   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -2.0621    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -2.7026    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  1  0
  5  4  1  0
  4  3  1  0
  3 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  7  1  1  0
  1  2  1  0
  9 11  1  0
  6  5  1  0
  2  3  1  0
 11 28  1  0
 11 29  1  0
  5 19  1  1
  4 17  1  0
  4 18  1  0
  3 16  1  1
 10 26  1  0
 10 27  1  0
  9 25  1  6
  8 23  1  0
  8 24  1  0
  7 22  1  6
  6 20  1  0
  6 21  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
M  END
Download

3D SDF for NP0085871 (Homoadamantane)


  Mrv1652304292208182D          

 11 13  0  0  0  0            999 V2000
    1.7022    0.9471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5147    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    0.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9269   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.2406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9878    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1[C@H]2CC3C[C@@H]1C[C@@H](C2)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C11H18/c1-2-9-5-10-3-8(1)4-11(6-9)7-10/h8-11H,1-7H2/t8-,9?,10-,11+

> <INCHI_KEY>
LFWQUGCYGMCTQW-BQKSMAIESA-N

> <FORMULA>
C11H18

> <MOLECULAR_WEIGHT>
150.265

> <EXACT_MASS>
150.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.479801224855358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,3r)-tricyclo[4.3.1.1^{3,8}]undecane

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.332605235

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,3r)-tricyclo[4.3.1.1^{3,8}]undecane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085871 (Homoadamantane)

Download
PDB for NP0085871 (Homoadamantane)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       3.178   1.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.694   1.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.684   0.321   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.597  -0.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.684  -1.219   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.694  -2.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.178  -2.666   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.844  -1.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.317  -0.449   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.844   0.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.623  -0.449   0.000  0.00  0.00           C+0
CONECT    1    2   10   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    7    1                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   26    0
END

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3D PDB for NP0085871 (Homoadamantane)
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SMILES for NP0085871 (Homoadamantane)
C1[C@H]2CC3C[C@@H]1C[C@@H](C2)CC3
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INCHI for NP0085871 (Homoadamantane)
InChI=1S/C11H18/c1-2-9-5-10-3-8(1)4-11(6-9)7-10/h8-11H,1-7H2/t8-,9?,10-,11+
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H18
Average Mass150.2650 Da
Monoisotopic Mass150.14085 Da
IUPAC Name(1s,3r)-tricyclo[4.3.1.1^{3,8}]undecane
Traditional Name(1s,3r)-tricyclo[4.3.1.1^{3,8}]undecane
CAS Registry NumberNot Available
SMILES
C1[C@H]2CC3C[C@@H]1C[C@@H](C2)CC3
InChI Identifier
InChI=1S/C11H18/c1-2-9-5-10-3-8(1)4-11(6-9)7-10/h8-11H,1-7H2/t8-,9?,10-,11+
InChI KeyLFWQUGCYGMCTQW-BQKSMAIESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ajania fruticulosaPlant
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
logP4.74ALOGPS
logP3.33ChemAxon
logS-4.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.8 m³·mol⁻¹ChemAxon
Polarizability18.48 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available