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Showing NP-Card for Enicoflavine (NP0051072)

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Record Information
Version2.0
Created at2022-04-27 22:30:42 UTC
Updated at2022-04-27 22:30:42 UTC
NP-MRD IDNP0051072
Secondary Accession NumbersNone
Natural Product Identification
Common NameEnicoflavine
Description Enicoflavine is found in Enicostemma hyssopifolium and Swertia ciliata.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051072 (Enicoflavine)


  Mrv1652304282200302D          

 15 15  0  0  1  0            999 V2000
   -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  2  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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   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
    2.1434   -0.4125    0.0000 O   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
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    3.3940    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  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  1  0  0  0
  2 11  1  6  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
Download

3D MOL for NP0051072 (Enicoflavine)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.4818   -0.0339    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.2050    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    0.5946    0.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0774    1.2802   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.2832   -1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -0.3210    0.4153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3431   -0.8311    1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -1.4770   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -2.5009    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -1.8507    0.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.5042    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -0.0687    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.3873    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.6976    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    2.2564    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -0.6402    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    0.7159    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -0.9599   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    1.3617    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.9099   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.0514    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -1.1039   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -1.9790   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.0065    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -3.1799   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    2.3122    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    2.7612    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    2.1532   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  2  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  1
  6  3  1  0
  3  2  1  0
  2  1  2  3
  3  4  1  0
  4  5  2  0
  6 13  1  0
 15 27  1  0
 15 28  1  0
 14 26  1  0
  9 24  1  0
  9 25  1  0
  8 22  1  0
  8 23  1  0
  7 21  1  0
  3 19  1  1
  2 18  1  0
  1 16  1  0
  1 17  1  0
  4 20  1  0
M  END
Download

3D SDF for NP0051072 (Enicoflavine)


  Mrv1652304282200302D          

 15 15  0  0  1  0            999 V2000
   -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  2  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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   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
    2.1434   -0.4125    0.0000 O   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
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    3.3940    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  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  1  0  0  0
  2 11  1  6  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0051072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N\C=C1/C(=O)OCC[C@]1(O)[C@H](C=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5+/t7-,10+/m1/s1

> <INCHI_KEY>
GBJQPSBGSKNYHV-CCJJIOLBSA-N

> <FORMULA>
C10H13NO4

> <MOLECULAR_WEIGHT>
211.217

> <EXACT_MASS>
211.084457903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.279712494831255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3Z,4S)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.0887220386666665

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.782794476911118

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.360448833660659

> <JCHEM_PKA_STRONGEST_BASIC>
-3.514850513710628

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
53.3619

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3Z,4S)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0051072 (Enicoflavine)

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PDB for NP0051072 (Enicoflavine)
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      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.611   3.670   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.596   3.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.319   5.083   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.241   4.976   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.964   6.335   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    1                                                       
CONECT   10    2                                                            
CONECT   11    2   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0051072 (Enicoflavine)
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SMILES for NP0051072 (Enicoflavine)
N\C=C1/C(=O)OCC[C@]1(O)[C@H](C=C)C=O
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INCHI for NP0051072 (Enicoflavine)
InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5+/t7-,10+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H13NO4
Average Mass211.2170 Da
Monoisotopic Mass211.08446 Da
IUPAC Name(2S)-2-[(3Z,4S)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal
Traditional Name(2S)-2-[(3Z,4S)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal
CAS Registry NumberNot Available
SMILES
N\C=C1/C(=O)OCC[C@]1(O)[C@H](C=C)C=O
InChI Identifier
InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5+/t7-,10+/m1/s1
InChI KeyGBJQPSBGSKNYHV-CCJJIOLBSA-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-
Swertia ciliataLOTUS Database
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
logP-0.23ALOGPS
logP-1.1ChemAxon
logS-0.39ALOGPS
pKa (Strongest Acidic)13.36ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.36 m³·mol⁻¹ChemAxon
Polarizability20.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available