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Showing NP-Card for Gentiatibetine (NP0337257)

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Record Information
Version2.0
Created at2024-09-11 10:03:03 UTC
Updated at2024-09-11 10:03:03 UTC
NP-MRD IDNP0337257
Secondary Accession NumbersNone
Natural Product Identification
Common NameGentiatibetine
DescriptionGentiatibetine belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring. Gentiatibetine was first documented in 2021 (PMID: 33869160). Based on a literature review a small amount of articles have been published on Gentiatibetine (PMID: 38369064) (PMID: 35807260).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337257 (Gentiatibetine)


  Mrv2104 05262312352D          

 12 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for NP0337257 (Gentiatibetine)

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3D SDF for NP0337257 (Gentiatibetine)

  Mrv2104 05262312352D          

 12 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2C(O)OCCC2=CC=N1

> <INCHI_IDENTIFIER>
InChI=1/C9H11NO2/c1-6-8-7(2-4-10-6)3-5-12-9(8)11/h2,4,9,11H,3,5H2,1H3

> <INCHI_KEY>
HCBOYQSYWSEVID-UHFFFAOYNA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.192

> <EXACT_MASS>
165.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.138227523606027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-ol

> <JCHEM_LOGP>
0.43838485899999957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.436897136303001

> <JCHEM_PKA_STRONGEST_BASIC>
5.783192798893873

> <JCHEM_POLAR_SURFACE_AREA>
42.35000000000001

> <JCHEM_REFRACTIVITY>
44.3992

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337257 (Gentiatibetine)
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PDB for NP0337257 (Gentiatibetine)
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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2   10                                                       
CONECT    5    3   12                                                       
CONECT    6    1    8   10                                                  
CONECT    7    2    3    8                                                  
CONECT    8    6    7    9                                                  
CONECT    9    8   11   12                                                  
CONECT   10    4    6                                                       
CONECT   11    9                                                            
CONECT   12    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0337257 (Gentiatibetine)
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SMILES for NP0337257 (Gentiatibetine)
CC1=C2C(O)OCCC2=CC=N1
Download
INCHI for NP0337257 (Gentiatibetine)
InChI=1/C9H11NO2/c1-6-8-7(2-4-10-6)3-5-12-9(8)11/h2,4,9,11H,3,5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H11NO2
Average Mass165.1920 Da
Monoisotopic Mass165.07898 Da
IUPAC Name8-methyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-ol
Traditional Name8-methyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-ol
CAS Registry NumberNot Available
SMILES
CC1=C2C(O)OCCC2=CC=N1
InChI Identifier
InChI=1/C9H11NO2/c1-6-8-7(2-4-10-6)3-5-12-9(8)11/h2,4,9,11H,3,5H2,1H3
InChI KeyHCBOYQSYWSEVID-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyranopyridines  
Sub ClassNot Available
Direct ParentPyranopyridines  
Alternative Parents
Substituents
  • Pyranopyridine
    • 

  • Methylpyridine
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.44ChemAxon
pKa (Strongest Acidic)11.44ChemAxon
pKa (Strongest Basic)5.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.35 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.4 m³·mol⁻¹ChemAxon
Polarizability17.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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. Wang J, Liu R, Zhang J, Su H, Yang Q, Wulu J, Li J, Zhang Z, Lv Z: Comparative analysis of phytochemical profile and antioxidant and anti-inflammatory activity of four Gentiana species from the Qinghai-Tibet Plateau. J Ethnopharmacol. 2024 May 23;326:117926. doi: 10.1016/j.jep.2024.117926. Epub  2024 Feb 17. [PubMed:38369064  ] 
  2. Rahayu I, Timotius KH: Phytochemical Analysis, Antimutagenic and Antiviral Activity of Moringa oleifera L. Leaf Infusion: In Vitro and In Silico Studies. Molecules. 2022 Jun 22;27(13):4017. doi: 10.3390/molecules27134017. [PubMed:35807260  ] 
  3. Ouyang Y, Chen S, Zhao L, Song Y, Lei A, He J, Wang J: Global Metabolomics Reveals That Vibrio natriegens Enhances the Growth and Paramylon Synthesis of Euglena gracilis. Front Bioeng Biotechnol. 2021 Mar 31;9:652021. doi: 10.3389/fbioe.2021.652021.  eCollection 2021. [PubMed:33869160  ]