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Showing NP-Card for 3'-Deoxyoleacein (NP0336602)

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Record Information
Version2.0
Created at2024-09-11 07:02:20 UTC
Updated at2024-09-11 07:02:20 UTC
NP-MRD IDNP0336602
Secondary Accession NumbersNone
Natural Product Identification
Common Name3'-Deoxyoleacein
Description Based on a literature review very few articles have been published on 3'-Deoxyoleacein.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336602 (3'-Deoxyoleacein)


  Mrv2104 05262309342D          

 22 22  0  0  0  0            999 V2000
   -3.0492    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    2.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
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3D MOL for NP0336602 (3'-Deoxyoleacein)

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3D SDF for NP0336602 (3'-Deoxyoleacein)

  Mrv2104 05262309342D          

 22 22  0  0  0  0            999 V2000
   -3.0492    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    2.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    7.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2+

> <INCHI_KEY>
VPOVFCBNUOUZGG-JLZUIIAYNA-N

> <FORMULA>
C17H20O5

> <MOLECULAR_WEIGHT>
304.342

> <EXACT_MASS>
304.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.2864060648764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <JCHEM_LOGP>
1.8336048900000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.845651703371

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503740968057729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4058193553500145

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
83.27119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336602 (3'-Deoxyoleacein)
Download
PDB for NP0336602 (3'-Deoxyoleacein)
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      -5.692   5.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.684   6.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.910  10.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.894  11.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.918  11.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.902  13.023   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.390   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.180   9.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.877   9.531   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.651   7.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   5.166   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.398  10.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.171   6.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.163   7.785   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.414  12.732   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.357   8.658   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.684  10.986   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.155   4.874   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.422  13.897   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.147  10.113   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.869   8.367   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   14                                                       
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7    9   15                                                       
CONECT    8   10   13                                                       
CONECT    9    7   18                                                       
CONECT   10    8   22                                                       
CONECT   11   15   17                                                       
CONECT   12   14   19                                                       
CONECT   13    3    4    8                                                  
CONECT   14    2   12   15                                                  
CONECT   15    7   11   14                                                  
CONECT   16    5    6   20                                                  
CONECT   17   11   21   22                                                  
CONECT   18    9                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   10   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0336602 (3'-Deoxyoleacein)
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SMILES for NP0336602 (3'-Deoxyoleacein)
C\C=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1
Download
INCHI for NP0336602 (3'-Deoxyoleacein)
InChI=1/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2+
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H20O5
Average Mass304.3420 Da
Monoisotopic Mass304.13107 Da
IUPAC Name2-(4-hydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
Traditional Name2-(4-hydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CAS Registry NumberNot Available
SMILES
C\C=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2+
InChI KeyVPOVFCBNUOUZGG-JLZUIIAYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP1.83ChemAxon
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.27 m³·mol⁻¹ChemAxon
Polarizability32.29 ųChemAxon
Number of Rings1ChemAxon
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 ReferencesNot Available