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Showing NP-Card for Gentianaine (NP0051075)

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Record Information
Version2.0
Created at2022-04-27 22:30:48 UTC
Updated at2022-04-27 22:30:48 UTC
NP-MRD IDNP0051075
Secondary Accession NumbersNone
Natural Product Identification
Common NameGentianaine
Description(3E)-3-(aminomethylidene)oxane-2,4-dione belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Gentianaine is found in Enicostemma hyssopifolium , Gentiana caucasa, Gentiana kaufmanniana, Gentiana olgae, Gentiana olivieri, Gentiana turkestanorum, Schultesia guianensis and Swertia ciliata. Based on a literature review very few articles have been published on (3E)-3-(aminomethylidene)oxane-2,4-dione.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051075 (Gentianaine)


  Mrv1652304282200302D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
   -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 N   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 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for NP0051075 (Gentianaine)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7508   -0.2757   -0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    0.8036    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.5548    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -0.8320   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.7323   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -1.1304    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    0.0458   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.2455    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.5844    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.7769    0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.9445    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.4322   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.8253    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.4553    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -1.9679   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    0.1332   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.1991    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

3D SDF for NP0051075 (Gentianaine)


  Mrv1652304282200302D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
   -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 N   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 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0051075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N\C=C1/C(=O)CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+

> <INCHI_KEY>
JCVFDMOXFXJTSJ-ONEGZZNKSA-N

> <FORMULA>
C6H7NO3

> <MOLECULAR_WEIGHT>
141.126

> <EXACT_MASS>
141.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.794198125915232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3-(aminomethylidene)oxane-2,4-dione

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.46020833

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.244707397576367

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.348496377003666

> <JCHEM_PKA_STRONGEST_BASIC>
-5.874830460266524

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
33.461400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentianaine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0051075 (Gentianaine)

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PDB for NP0051075 (Gentianaine)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   1.540   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  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6    1   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0051075 (Gentianaine)
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SMILES for NP0051075 (Gentianaine)
N\C=C1/C(=O)CCOC1=O
Download
INCHI for NP0051075 (Gentianaine)
InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H7NO3
Average Mass141.1260 Da
Monoisotopic Mass141.04259 Da
IUPAC Name(3E)-3-(aminomethylidene)oxane-2,4-dione
Traditional Namegentianaine
CAS Registry NumberNot Available
SMILES
N\C=C1/C(=O)CCOC1=O
InChI Identifier
InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+
InChI KeyJCVFDMOXFXJTSJ-ONEGZZNKSA-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
Enicostemma hyssopifolium-
Gentiana caucasaPlant
Gentiana kaufmannianaPlant
Gentiana olgaePlant
Gentiana olivieriPlant
Gentiana turkestanorumPlant
Schultesia guianensisLOTUS Database
Swertia ciliataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassDelta valerolactones  
Direct ParentDelta valerolactones  
Alternative Parents
Substituents
  • Delta valerolactone
    • 

  • Delta_valerolactone
    • 

  • Oxane
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Vinylogous amide
    • 

  • Amino acid or derivatives
    • 

  • Cyclic ketone
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Allylamine
    • 

  • Carboxylic acid derivative
    • 

  • Enamine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-0.76ALOGPS
logP-0.46ChemAxon
logS0.09ALOGPS
pKa (Strongest Acidic)17.35ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.39 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.46 m³·mol⁻¹ChemAxon
Polarizability12.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00001975  
Chemspider ID4444891  
KEGG Compound IDC09960  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281569  
PDB IDNot Available
ChEBI ID5315  
Good Scents IDNot Available
References
General ReferencesNot Available