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Showing NP-Card for Polyketide 4 (NP0351257)

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Record Information
Version2.0
Created at2025-06-30 20:55:28 UTC
Updated at2025-07-29 03:35:15 UTC
NP-MRD IDNP0351257
Natural Product DOIhttps://doi.org/10.57994/4248
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolyketide 4
Description Based on a literature review very few articles have been published on Polyketide 4.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351257 (Polyketide 4)


  Mrv2104 01042314052D          

 16 15  0  0  0  0            999 V2000
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    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
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
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3D MOL for NP0351257 (Polyketide 4)

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3D SDF for NP0351257 (Polyketide 4)

  Mrv2104 01042314052D          

 16 15  0  0  0  0            999 V2000
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    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
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(O)C(C)\C=C(/C)\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H20O3/c1-5-10(3)13(16)11(4)8-9(2)6-7-12(14)15/h5-8,11,13,16H,1-4H3,(H,14,15)/b7-6+,9-8+,10-5+

> <INCHI_KEY>
BDILPKJCPPKYJY-BJNOKWFONA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.3

> <EXACT_MASS>
224.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.928329030765894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,8E)-7-hydroxy-4,6,8-trimethyldeca-2,4,8-trienoic acid

> <JCHEM_LOGP>
2.484035266666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.86292926191202

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6194978073913315

> <JCHEM_PKA_STRONGEST_BASIC>
-1.109155653860364

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
67.3552

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,8E)-7-hydroxy-4,6,8-trimethyldeca-2,4,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0351257 (Polyketide 4)
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PDB for NP0351257 (Polyketide 4)
HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0351257 (Polyketide 4)
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SMILES for NP0351257 (Polyketide 4)
C\C=C(/C)C(O)C(C)\C=C(/C)\C=C\C(O)=O
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INCHI for NP0351257 (Polyketide 4)
InChI=1/C13H20O3/c1-5-10(3)13(16)11(4)8-9(2)6-7-12(14)15/h5-8,11,13,16H,1-4H3,(H,14,15)/b7-6+,9-8+,10-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H20O3
Average Mass224.3000 Da
Monoisotopic Mass224.14124 Da
IUPAC Name(2E,4E,8E)-7-hydroxy-4,6,8-trimethyldeca-2,4,8-trienoic acid
Traditional Name(2E,4E,8E)-7-hydroxy-4,6,8-trimethyldeca-2,4,8-trienoic acid
CAS Registry NumberNot Available
SMILES
C\C=C(/C)C(O)C(C)\C=C(/C)\C=C\C(O)=O
InChI Identifier
InChI=1/C13H20O3/c1-5-10(3)13(16)11(4)8-9(2)6-7-12(14)15/h5-8,11,13,16H,1-4H3,(H,14,15)/b7-6+,9-8+,10-5+
InChI KeyBDILPKJCPPKYJY-BJNOKWFONA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)taifo.mahmud@oregonstate.eduOregon State UniversityTaifo Mahmud2025-06-30View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)taifo.mahmud@oregonstate.eduOregon State UniversityTaifo Mahmud2025-06-30View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces pactum
      Not Available
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
logP2.48ChemAxon
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.36 m³·mol⁻¹ChemAxon
Polarizability24.93 ųChemAxon
Number of Rings0ChemAxon
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