NP-MRD: Showing NP-Card for 1,4-difuranyl-2,3-dihydroxy-1,4-butanedione (NP0331802)

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Record Information

Version

2.0

Created at

2023-09-08 08:22:05 UTC

Updated at

2024-09-03 04:17:00 UTC

NP-MRD ID

NP0331802

Natural Product DOI

https://doi.org/10.57994/0889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-difuranyl-2,3-dihydroxy-1,4-butanedione

Description

Based on a literature review very few articles have been published on 1,4-difuranyl-2,3-dihydroxy-1,4-butanedione.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09082308222D          

 18 19  0  0  0  0            999 V2000
    1.1321   -2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -2.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C(O)C(=O)C1=CC=CO1)C(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1/C12H10O6/c13-9(7-3-1-5-17-7)11(15)12(16)10(14)8-4-2-6-18-8/h1-6,11-12,15-16H

> <INCHI_KEY>
WKABGMSYQRAOHT-UHFFFAOYNA-N

> <FORMULA>
C12H10O6

> <MOLECULAR_WEIGHT>
250.206

> <EXACT_MASS>
250.047738042

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.000105852363788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione

> <JCHEM_LOGP>
-0.19982850266666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.07733703879635

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.650611989883394

> <JCHEM_PKA_STRONGEST_BASIC>
-2.749742355765329

> <JCHEM_POLAR_SURFACE_AREA>
100.88000000000001

> <JCHEM_REFRACTIVITY>
58.629400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-23         0                                  
HETATM    1  O   UNK     0       2.113  -4.571   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.113  -3.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.447  -2.261   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.447  -0.721   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.781  -3.031   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.781  -4.571   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.448  -3.031   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.855  -2.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.885  -3.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.115  -4.882   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.609  -4.562   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.114  -0.721   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.780  -2.261   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.627  -2.887   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.658  -1.743   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.888  -0.409   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.619  -0.729   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    7                                                            
CONECT   14    2   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₀O₆

Average Mass

250.2060 Da

Monoisotopic Mass

250.04774 Da

IUPAC Name

1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione

Traditional Name

1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione

CAS Registry Number

Not Available

SMILES

OC(C(O)C(=O)C1=CC=CO1)C(=O)C1=CC=CO1

InChI Identifier

InChI=1/C12H10O6/c13-9(7-3-1-5-17-7)11(15)12(16)10(14)8-4-2-6-18-8/h1-6,11-12,15-16H

InChI Key

WKABGMSYQRAOHT-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2023-09-08	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CD₃OD, simulated)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
tuberosa		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.2	ChemAxon
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.63 m³·mol⁻¹	ChemAxon
Polarizability	23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,4-difuranyl-2,3-dihydroxy-1,4-butanedione (NP0331802)

MOL for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

3D MOL for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

3D SDF for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

3D-SDF for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

PDB for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

3D PDB for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

SMILES for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

INCHI for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

Structure for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)

3D Structure for NP0331802 (1,4-difuranyl-2,3-dihydroxy-1,4-butanedione)