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Showing NP-Card for Methylarctate B (NP0046369)

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Record Information
Version2.0
Created at2022-03-17 19:56:54 UTC
Updated at2022-03-17 19:56:54 UTC
NP-MRD IDNP0046369
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylarctate B
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046369 (Methylarctate B)


  Mrv0541 02241223352D          

 19 20  0  0  0  0            999 V2000
   -3.4659    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.4118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.3296    0.0000 C   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  2  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
 18 19  1  0  0  0  0
M  END
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3D MOL for NP0046369 (Methylarctate B)

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3D SDF for NP0046369 (Methylarctate B)

  Mrv0541 02241223352D          

 19 20  0  0  0  0            999 V2000
   -3.4659    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    0.4118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.3296    0.0000 C   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  2  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
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046369

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3

> <INCHI_KEY>
ALURPXNWYGHPFR-UHFFFAOYSA-N

> <FORMULA>
C14H10O3S2

> <MOLECULAR_WEIGHT>
290.357

> <EXACT_MASS>
290.007135566

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.6707493343663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.323380534333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.818978912604411

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
72.18210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046369 (Methylarctate B)
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PDB for NP0046369 (Methylarctate B)
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      -6.470   3.696   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.237   2.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.392   1.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.159   0.307   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.159  -1.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.618  -1.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.695  -0.462   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -2.618   0.769   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       3.234  -3.696   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.389  -2.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.155  -1.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.155   0.307   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.769   0.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.154  -0.462   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       0.769  -1.694   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       6.161  -2.464   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.774  -1.541   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.083  -0.001   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.470   0.615   0.000  0.00  0.00           C+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   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0046369 (Methylarctate B)
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SMILES for NP0046369 (Methylarctate B)
COC(=O)C(=O)C1=CC=C(S1)C1=CC=C(S1)C#CC
Download
INCHI for NP0046369 (Methylarctate B)
InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3
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View in JSmol
Synonyms
ValueSource
Methylarctic acid bGenerator
Chemical FormulaC14H10O3S2
Average Mass290.3570 Da
Monoisotopic Mass290.00714 Da
IUPAC Namemethyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate
Traditional Namemethyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate
CAS Registry NumberNot Available
SMILES
COC(=O)C(=O)C1=CC=C(S1)C1=CC=C(S1)C#CC
InChI Identifier
InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3
InChI KeyALURPXNWYGHPFR-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
    • 

  • Aryl ketone
    • 

  • 2,5-disubstituted thiophene
    • 

  • Alpha-keto acid
    • 

  • Keto acid
    • 

  • Heteroaromatic compound
    • 

  • Methyl ester
    • 

  • Thiophene
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen 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
logP4.03ALOGPS
logP4.32ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity72.18 m³·mol⁻¹ChemAxon
Polarizability30.67 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 IDFDB004118  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587387  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available