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Showing NP-Card for Candicine (NP0047952)

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Record Information
Version2.0
Created at2022-03-17 20:48:37 UTC
Updated at2022-03-17 20:48:37 UTC
NP-MRD IDNP0047952
Secondary Accession NumbersNone
Natural Product Identification
Common NameCandicine
Description Candicine is found in Dendrolobium triangulare, Fagara spp., Fagaropsis glabra, Lysichitum camtschatcense, Magnolia grandiflora , Phellodendron amurense , Senegalia berlandieri, Teclea sudanica, Trichocereus candicans, Trichocereus lampochlorus, Zanthoxylum martinicense and Zanthoxylum rhoifolium.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047952 (Candicine)


  Mrv0541 02241214532D          

 13 13  0  0  0  0            999 V2000
   -1.0719   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.8805    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0748    2.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1  11   1
M  END
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3D MOL for NP0047952 (Candicine)

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3D SDF for NP0047952 (Candicine)

  Mrv0541 02241214532D          

 13 13  0  0  0  0            999 V2000
   -1.0719   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.8805    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0748    2.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
NP0047952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+](C)(C)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1

> <INCHI_KEY>
PTOJXIKSKSASRB-UHFFFAOYSA-O

> <FORMULA>
C11H18NO

> <MOLECULAR_WEIGHT>
180.2667

> <EXACT_MASS>
180.138839203

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.451434736261138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(4-hydroxyphenyl)ethyl]trimethylazanium

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-2.2625981501384125

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.092561188706226

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462460003497303

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.2502

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candicine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047952 (Candicine)
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PDB for NP0047952 (Candicine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.001  -1.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -2.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.669  -3.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666  -2.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666  -1.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666  -0.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   1.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.666   1.973   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.669  -4.958   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.851   3.243   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.666   3.510   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0       0.140   4.958   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001   4.283   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    3                                                            
CONECT   10   11                                                            
CONECT   11    8   10   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0047952 (Candicine)
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SMILES for NP0047952 (Candicine)
C[N+](C)(C)CCC1=CC=C(O)C=C1
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INCHI for NP0047952 (Candicine)
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H18NO
Average Mass180.2667 Da
Monoisotopic Mass180.13884 Da
IUPAC Name[2-(4-hydroxyphenyl)ethyl]trimethylazanium
Traditional Namecandicine
CAS Registry Number6656-13-9
SMILES
C[N+](C)(C)CCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
InChI KeyPTOJXIKSKSASRB-UHFFFAOYSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dendrolobium triangularePlant
Fagara spp.Plant
Fagaropsis glabraLOTUS Database
Hordeum vulgareFooDB
Lysichitum camtschatcensePlant
Magnolia grandifloraPlant
Phellodendron amurensePlant
Senegalia berlandieriLOTUS Database
Teclea sudanicaPlant
Trichocereus candicansPlant
Trichocereus lampochlorusPlant
Zanthoxylum martinicenseLOTUS Database
Zanthoxylum rhoifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenethylamines  
Direct ParentPhenethylamines  
Alternative Parents
Substituents
  • Phenethylamine
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Aralkylamine
    • 

  • Quaternary ammonium salt
    • 

  • Tetraalkylammonium salt
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic cation
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP-2.4ALOGPS
logP-2.3ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.09ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.25 m³·mol⁻¹ChemAxon
Polarizability21.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012751  
KNApSAcK IDC00002319  
Chemspider IDNot Available
KEGG Compound IDC10575  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCandicine  
METLIN IDNot Available
PubChem Compound23135  
PDB IDNot Available
ChEBI ID3350  
Good Scents IDNot Available
References
General ReferencesNot Available