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Showing NP-Card for Arctic acid C (NP0046344)

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Record Information
Version2.0
Created at2022-03-17 19:56:31 UTC
Updated at2022-03-17 19:56:31 UTC
NP-MRD IDNP0046344
Secondary Accession NumbersNone
Natural Product Identification
Common NameArctic acid C
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046344 (Arctic acid C)


  Mrv0541 02241223312D          

 18 19  0  0  0  0            999 V2000
   -3.3839    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.9071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
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3D MOL for NP0046344 (Arctic acid C)

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3D SDF for NP0046344 (Arctic acid C)

  Mrv0541 02241223312D          

 18 19  0  0  0  0            999 V2000
   -3.3839    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.9071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16)

> <INCHI_KEY>
YUIKESNQNJLOMW-UHFFFAOYSA-N

> <FORMULA>
C13H10O3S2

> <MOLECULAR_WEIGHT>
278.347

> <EXACT_MASS>
278.007135566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.899101701880145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.34950131

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.080439637168706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.639473404769638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3248063464091695

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
67.86110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy({5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl})acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046344 (Arctic acid C)
Download
PDB for NP0046344 (Arctic acid C)
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      -6.317   3.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.084   2.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.238   1.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.006   0.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.006  -1.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.465  -1.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540  -0.461   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -2.465   0.770   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       3.542  -3.697   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.697  -2.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -1.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   0.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.923   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.001  -0.461   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       0.923  -1.693   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       5.238  -0.001   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.083  -1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.317  -2.464   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    4    7                                                       
CONECT    9   10                                                            
CONECT   10    9   11   17                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    7   13   15                                                  
CONECT   15   11   14                                                       
CONECT   16   17                                                            
CONECT   17   10   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0046344 (Arctic acid C)
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SMILES for NP0046344 (Arctic acid C)
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)C(O)=O
Download
INCHI for NP0046344 (Arctic acid C)
InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16)
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View in JSmol
Synonyms
ValueSource
Arctate CGenerator
Chemical FormulaC13H10O3S2
Average Mass278.3470 Da
Monoisotopic Mass278.00714 Da
IUPAC Name2-hydroxy-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetic acid
Traditional Namehydroxy({5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl})acetic acid
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)C(O)=O
InChI Identifier
InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16)
InChI KeyYUIKESNQNJLOMW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBi- and oligothiophenes  
Sub ClassNot Available
Direct ParentBi- and oligothiophenes  
Alternative Parents
Substituents
  • Bithiophene
    • 

  • 2,5-disubstituted thiophene
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP3.06ALOGPS
logP3.35ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.86 m³·mol⁻¹ChemAxon
Polarizability28.9 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 IDFDB004072  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587384  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available