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Showing NP-Card for Valencic acid (NP0046598)

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Record Information
Version2.0
Created at2022-03-17 20:08:31 UTC
Updated at2022-03-17 20:08:31 UTC
NP-MRD IDNP0046598
Secondary Accession NumbersNone
Natural Product Identification
Common NameValencic acid
Description Valencic acid is found in Aegle marmelos, Citrus paradisi, Citrus tamurana, Talaromyces derxii, Zanthoxylum nitidum and Zanthoxylum wutaiense.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046598 (Valencic acid)


  Mrv0541 02241223412D          

 15 15  0  0  0  0            999 V2000
    1.4034   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
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3D MOL for NP0046598 (Valencic acid)

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3D SDF for NP0046598 (Valencic acid)

  Mrv0541 02241223412D          

 15 15  0  0  0  0            999 V2000
    1.4034   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)

> <INCHI_KEY>
KLZJDQVTNOMAKU-UHFFFAOYSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.29457064993312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.834403548000001

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.357170627380259

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8807182773609386

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
58.8956

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046598 (Valencic acid)
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PDB for NP0046598 (Valencic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.620  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.620  -0.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.387   0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.387  -2.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.774  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.774  -1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.387  -2.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.394  -0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.007   0.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.007   2.311   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.394  -0.001   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.007   0.769   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.007   2.311   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    8   11                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    2   13   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 NP0046598 (Valencic acid)
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SMILES for NP0046598 (Valencic acid)
CC(C)=CCOC1=CC=C(C=C1)C(O)=O
Download
INCHI for NP0046598 (Valencic acid)
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)
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View in JSmol
Synonyms
ValueSource
ValencateGenerator
Chemical FormulaC12H14O3
Average Mass206.2378 Da
Monoisotopic Mass206.09429 Da
IUPAC Name4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid
Traditional Name4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid
CAS Registry NumberNot Available
SMILES
CC(C)=CCOC1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)
InChI KeyKLZJDQVTNOMAKU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aegle marmelosLOTUS Database
Citrus paradisiLOTUS Database
Citrus tamuranaLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Talaromyces derxiiLOTUS Database
Zanthoxylum nitidumLOTUS Database
Zanthoxylum wutaiensePlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acids  
Alternative Parents
Substituents
  • Benzoic acid
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Benzoyl
    • 

  • Alkyl aryl ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.87ALOGPS
logP2.83ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.9 m³·mol⁻¹ChemAxon
Polarizability22.29 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 IDFDB005148  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound267137  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available