NP-MRD: Showing NP-Card for {4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid (NP0298822)

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Record Information

Version

1.0

Created at

2022-09-10 10:18:27 UTC

Updated at

2022-09-10 10:18:27 UTC

NP-MRD ID

NP0298822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid

Description

2-{4-[3-Dihydroxy--(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2-[(2-hydroxy-3-methylbutanoyl)oxy]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 2-{4-[3-Dihydroxy--(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2-[(2-hydroxy-3-methylbutanoyl)oxy]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511232D          

 45 50  0  0  0  0            999 V2000
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    4.5554    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7359    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241511232D          

 45 50  0  0  0  0            999 V2000
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    2.5882    0.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    1.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    3.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    2.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    1.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -3.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -3.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -3.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -2.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 28  1  0  0  0  0
  9 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 45  1  0  0  0  0
 39 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)OC1C(O)C(C(=C)C23OC2C(O)C(C2=CC(O)OC2=O)C13C)C1(C)C2CC(=O)OC2(C)COC1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O14/c1-11(2)21(36)27(40)43-24-22(37)19(29(5)14-8-18(35)44-28(14,4)10-41-15(29)9-16(32)33)12(3)31-25(45-31)23(38)20(30(24,31)6)13-7-17(34)42-26(13)39/h7,11,14-15,17,19-25,34,36-38H,3,8-10H2,1-2,4-6H3,(H,32,33)

> <INCHI_KEY>
CKKFORIITZHPHJ-UHFFFAOYSA-N

> <FORMULA>
C31H40O14

> <MOLECULAR_WEIGHT>
636.647

> <EXACT_MASS>
636.241805968

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.112285620513845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.3111028486666679

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.728518858568805

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9366197903205795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3180232117079482

> <JCHEM_POLAR_SURFACE_AREA>
218.87999999999997

> <JCHEM_REFRACTIVITY>
147.40350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5H-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.116  -1.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.504   0.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.421   1.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.974   0.224   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.056  -1.013   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.361   1.637   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.279   2.874   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.831   1.813   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.914   0.576   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.526  -0.837   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.660  -1.879   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.609  -2.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.079  -1.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.609  -2.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.466  -0.485   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.312  -1.504   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.007   0.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.022   1.546   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.215   2.463   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.491   2.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.982   3.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.089   4.722   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.006   5.959   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.545   7.428   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.466   5.468   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.451   3.928   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.688   3.011   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.384   0.752   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.167   2.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.221  -3.487   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.506  -2.638   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.723  -3.844   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.664  -2.726   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.167  -3.084   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.892  -1.965   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.273  -4.560   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.284  -5.321   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.343  -6.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.841  -6.081   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.558  -7.595   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.109  -6.955   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.332  -6.019   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.808  -6.458   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.819  -4.567   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.280  -4.605   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   28                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   20    9   15   29                                             
CONECT   29   28                                                            
CONECT   30   12   31   32   45                                             
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   45                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   30   39                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
2-{4-[3-dihydroxy--(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2-[(2-hydroxy-3-methylbutanoyl)oxy]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetate	Generator

Chemical Formula

C₃₁H₄₀O₁₄

Average Mass

636.6470 Da

Monoisotopic Mass

636.24181 Da

IUPAC Name

2-{4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetic acid

Traditional Name

{4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5H-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)OC1C(O)C(C(=C)C23OC2C(O)C(C2=CC(O)OC2=O)C13C)C1(C)C2CC(=O)OC2(C)COC1CC(O)=O

InChI Identifier

InChI=1S/C31H40O14/c1-11(2)21(36)27(40)43-24-22(37)19(29(5)14-8-18(35)44-28(14,4)10-41-15(29)9-16(32)33)12(3)31-25(45-31)23(38)20(30(24,31)6)13-7-17(34)42-26(13)39/h7,11,14-15,17,19-25,34,36-38H,3,8-10H2,1-2,4-6H3,(H,32,33)

InChI Key

CKKFORIITZHPHJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Furopyran
Fatty acid ester
2-furanone
Fatty acyl
Pyran
Oxane
Gamma butyrolactone
Cyclic alcohol
Dihydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.78	ALOGPS
logP	-0.31	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	218.88 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.4 m³·mol⁻¹	ChemAxon
Polarizability	62.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid (NP0298822)

MOL for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D MOL for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D SDF for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D-SDF for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

PDB for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D PDB for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

SMILES for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

INCHI for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

Structure for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D Structure for NP0298822 ({4-[2,5-dihydroxy-3-(5-hydroxy-2-oxo-5h-furan-3-yl)-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)