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Showing NP-Card for Isoliquiritin apioside (NP0044030)

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Record Information
Version1.0
Created at2021-11-12 23:22:27 UTC
Updated at2021-11-26 17:44:38 UTC
NP-MRD IDNP0044030
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoliquiritin apioside
Description2,6-Dimethylnonane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2,6-dimethylnonane is considered to be a hydrocarbon. Isoliquiritin apioside is found in Glycyrrhiza glabra , Glycyrrhiza inflata and Glycyrrhiza uralensis . It was first documented in 2019 (PMID: 31357642). Based on a literature review very few articles have been published on 2,6-dimethylnonane.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044030 (Isoliquiritin apioside)


  Mrv1652312032123542D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  4  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0044030 (Isoliquiritin apioside)

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.7344    1.6860   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    1.4906    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.0815    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -0.9705    0.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8339   -2.3271    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.8752   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.0352    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -0.9872    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.2440   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    1.4962    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    0.5005   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    2.7627   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    1.0703   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.3322    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    2.1866    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    1.7149    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -0.0543    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -0.0649    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.8603   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -2.4046    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -3.1593    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -2.3697    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -1.6572   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    0.1681   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.0140    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -0.2787    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -1.1565    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -1.8413   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    0.1043   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    2.0100    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    1.2652    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.2027   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    1.3813   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.3719   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.7307   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
Download

3D SDF for NP0044030 (Isoliquiritin apioside)


  Mrv1652312032123542D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  4  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H24/c1-5-7-11(4)9-6-8-10(2)3/h10-11H,5-9H2,1-4H3

> <INCHI_KEY>
MGNGOEWESNDQAN-UHFFFAOYSA-N

> <FORMULA>
C11H24

> <MOLECULAR_WEIGHT>
156.313

> <EXACT_MASS>
156.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.017514847650734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylnonane

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
5.038882080333334

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.3084

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylnonane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0044030 (Isoliquiritin apioside)

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PDB for NP0044030 (Isoliquiritin apioside)
HEADER    PROTEIN                                 03-DEC-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-DEC-21         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0044030 (Isoliquiritin apioside)
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SMILES for NP0044030 (Isoliquiritin apioside)
CCCC(C)CCCC(C)C
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INCHI for NP0044030 (Isoliquiritin apioside)
InChI=1S/C11H24/c1-5-7-11(4)9-6-8-10(2)3/h10-11H,5-9H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H12O7
Average Mass316.2623 Da
Monoisotopic Mass316.05830 Da
IUPAC Name2,6-dimethylnonane
Traditional Name2,6-dimethylnonane
CAS Registry NumberNot Available
SMILES
COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3
InChI KeyWEPBGSIAWZTEJR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycyrrhiza glabraPlant
Glycyrrhiza inflataPlant
Glycyrrhiza uralensisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassAlkanes  
Direct ParentBranched alkanes  
Alternative ParentsNot Available
Substituents
  • Branched alkane
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP6.15ALOGPS
logP5.04ChemAxon
logS-5.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.31 m³·mol⁻¹ChemAxon
Polarizability22.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26475  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28457  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Baek YS, Ramya M, An HR, Park PM, Lee SY, Baek NI, Park PH: Volatiles Profile of the Floral Organs of a New Hybrid Cymbidium, 'Sunny Bell' Using Headspace Solid-Phase Microextraction Gas Chromatography-Mass Spectrometry Analysis. Plants (Basel). 2019 Jul 27;8(8). pii: plants8080251. doi: 10.3390/plants8080251. [PubMed:31357642  ]