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Showing NP-Card for Olivin (NP0047742)

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Record Information
Version2.0
Created at2022-03-17 20:45:12 UTC
Updated at2022-03-17 20:45:12 UTC
NP-MRD IDNP0047742
Secondary Accession NumbersNone
Natural Product Identification
Common NameOlivin
DescriptionOlivin belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Olivin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Olivin has been detected, but not quantified in, olives. This could make olivin a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047742 (Olivin)


  Mrv0541 05061307222D          

 23 24  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  2  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
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3D MOL for NP0047742 (Olivin)

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3D SDF for NP0047742 (Olivin)

  Mrv0541 05061307222D          

 23 24  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  2  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O6/c1-9(5-10-3-4-12(19)15(6-10)23-2)17(22)16-13(20)7-11(18)8-14(16)21/h3-8,18-21H,1-2H3/b9-5+

> <INCHI_KEY>
MBDHLQKZIVIDEY-WEVVVXLNSA-N

> <FORMULA>
C17H16O6

> <MOLECULAR_WEIGHT>
316.3053

> <EXACT_MASS>
316.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.694299464135987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
4.2139432459999995

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.83201405557703

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.750387222994072

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893238398256509

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
85.62089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047742 (Olivin)
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PDB for NP0047742 (Olivin)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   23                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5    9   10                                                       
CONECT    6   10   15                                                       
CONECT    7   11   13                                                       
CONECT    8   11   14                                                       
CONECT    9    1    5   17                                                  
CONECT   10    3    5    6                                                  
CONECT   11    7    8   18                                                  
CONECT   12    4   15   19                                                  
CONECT   13    7   16   20                                                  
CONECT   14    8   16   21                                                  
CONECT   15    6   12   23                                                  
CONECT   16   13   14   17                                                  
CONECT   17    9   16   22                                                  
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   17                                                            
CONECT   23    2   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0047742 (Olivin)
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SMILES for NP0047742 (Olivin)
COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1
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INCHI for NP0047742 (Olivin)
InChI=1S/C17H16O6/c1-9(5-10-3-4-12(19)15(6-10)23-2)17(22)16-13(20)7-11(18)8-14(16)21/h3-8,18-21H,1-2H3/b9-5+
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View in JSmol
Synonyms
ValueSource
2',4,4',6-Tetrahydroxy-3-methoxy-a-methylchalconeHMDB
3-(4-Hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)-2-propen-1-oneHMDB
Chemical FormulaC17H16O6
Average Mass316.3053 Da
Monoisotopic Mass316.09469 Da
IUPAC Name(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Traditional Name(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1
InChI Identifier
InChI=1S/C17H16O6/c1-9(5-10-3-4-12(19)15(6-10)23-2)17(22)16-13(20)7-11(18)8-14(16)21/h3-8,18-21H,1-2H3/b9-5+
InChI KeyMBDHLQKZIVIDEY-WEVVVXLNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Olea europaeaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassLinear 1,3-diarylpropanoids  
Sub ClassChalcones and dihydrochalcones  
Direct Parent2'-Hydroxychalcones  
Alternative Parents
Substituents
  • 2'-hydroxychalcone
    • 

  • Cinnamylphenol
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Acylphloroglucinol derivative
    • 

  • Methoxyphenol
    • 

  • Phenylpropane
    • 

  • Phloroglucinol derivative
    • 

  • Benzenetriol
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Aryl ketone
    • 

  • Benzoyl
    • 

  • Methoxybenzene
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Benzenoid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Vinylogous acid
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Ether
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.94ALOGPS
logP4.21ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity85.62 m³·mol⁻¹ChemAxon
Polarizability31.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033797  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011957  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751488  
PDB IDNot Available
ChEBI ID52512  
Good Scents IDNot Available
References
General ReferencesNot Available