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Showing NP-Card for Naucledal (NP0057672)

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Record Information
Version2.0
Created at2022-04-28 03:05:01 UTC
Updated at2022-04-28 03:05:01 UTC
NP-MRD IDNP0057672
Secondary Accession NumbersNone
Natural Product Identification
Common NameNaucledal
DescriptionNaucledal belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Naucledal is found in Nauclea diderrichii. Based on a literature review very few articles have been published on Naucledal.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057672 (Naucledal)


  Mrv1652304282205052D          

 14 15  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    1.4289    0.8250    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  5  9  1  1  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
Download

3D MOL for NP0057672 (Naucledal)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -2.9476   -0.6893   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.2214    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3445   -1.3656    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6211    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -0.7681    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -1.0594    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.8871    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.3628    0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -0.0190   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.9219   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5105    0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8141    0.4923   -0.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2122    1.9093   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    2.2608   -1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    0.0062   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -1.7078   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -0.7420   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.4474    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -2.5461    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.9204   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    0.4768   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.9486   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.9985   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.2830    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    0.0261   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    2.6288    0.2479 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  2  0
  5 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 12  2  1  0
  6  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  4 19  1  0
 11 24  1  1
 10 22  1  0
 10 23  1  0
  9 20  1  0
  9 21  1  0
 12 25  1  6
 13 26  1  0
M  END
Download

3D SDF for NP0057672 (Naucledal)


  Mrv1652304282205052D          

 14 15  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    1.4289    0.8250    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  5  9  1  1  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC=C2[C@@H](CCOC2=O)[C@@H]1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h4-8H,2-3H2,1H3/t6-,7+,8-/m1/s1

> <INCHI_KEY>
XPXHSUOIQNJEQI-GJMOJQLCSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.95270109522071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,4aS)-3-methyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-4-carbaldehyde

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.25127283066666684

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.582214723740666

> <JCHEM_PKA_STRONGEST_BASIC>
-4.791933497611139

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
48.41220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,4aS)-3-methyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0057672 (Naucledal)

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PDB for NP0057672 (Naucledal)
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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    1                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0057672 (Naucledal)
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SMILES for NP0057672 (Naucledal)
C[C@H]1OC=C2[C@@H](CCOC2=O)[C@@H]1C=O
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INCHI for NP0057672 (Naucledal)
InChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h4-8H,2-3H2,1H3/t6-,7+,8-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O4
Average Mass196.2020 Da
Monoisotopic Mass196.07356 Da
IUPAC Name(3R,4S,4aS)-3-methyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-4-carbaldehyde
Traditional Name(3R,4S,4aS)-3-methyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-4-carbaldehyde
CAS Registry NumberNot Available
SMILES
C[C@H]1OC=C2[C@@H](CCOC2=O)[C@@H]1C=O
InChI Identifier
InChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h4-8H,2-3H2,1H3/t6-,7+,8-/m1/s1
InChI KeyXPXHSUOIQNJEQI-GJMOJQLCSA-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
Nauclea diderrichiiPlant
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
    • 

  • Vinylogous ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aldehyde
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP0.41ALOGPS
logP0.25ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.41 m³·mol⁻¹ChemAxon
Polarizability18.95 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 IDC00010781  
Chemspider ID110558506  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101306866  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References