NP-MRD: Showing NP-Card for butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate (NP0194703)

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Record Information

Version

2.0

Created at

2022-09-04 12:24:51 UTC

Updated at

2022-09-04 12:24:51 UTC

NP-MRD ID

NP0194703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate

Description

Diosbulbin H belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Diosbulbin H is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Diosbulbin H has been detected, but not quantified in, root vegetables. butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate is found in Dioscorea bulbifera. This could make diosbulbin H a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061309202D          

 30 33  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    5.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    5.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
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 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
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 20 18  1  0  0  0  0
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 26 21  2  0  0  0  0
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 28 12  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 22  1  0  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
    5.2568    1.8725    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    0.3873    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -0.3539    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.3892    1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.9630    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2072   -1.5740    0.9093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0556   -1.7785   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -2.8934   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.6616   -0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    0.4358    0.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4867    1.6078   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    2.1362   -1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    3.2275   -1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    3.3427   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    2.4133    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    0.8406    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.2587    0.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7100   -0.0776    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    2.0726    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3882   -0.9453    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9048   -1.4245    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749    0.1004    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    1.7734   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 59  1  0
 30 60  1  0
 27 55  1  0
 25 54  1  0
 24 53  1  0
M  END


  Mrv0541 05061309202D          

 30 33  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    5.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3070    5.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
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 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
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 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  2  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28  7  1  0  0  0  0
 28 12  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)C1CC(O)CC2C1C(=O)CC1C(=O)OC(CC21C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-3-4-6-29-21(26)15-8-14(24)9-16-20(15)18(25)10-17-22(27)30-19(11-23(16,17)2)13-5-7-28-12-13/h5,7,12,14-17,19-20,24H,3-4,6,8-11H2,1-2H3

> <INCHI_KEY>
KMLQBHMEPVHNNG-UHFFFAOYSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31592994110093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.4560877340000005

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.951724690895585

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.205152004537265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.702939658368824

> <JCHEM_POLAR_SURFACE_AREA>
103.04

> <JCHEM_REFRACTIVITY>
106.41969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.497   8.478   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.003   8.158   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.743  10.636   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  12.320   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.773   9.492   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7   13                                                       
CONECT    6    4   29                                                       
CONECT    7    5   28                                                       
CONECT    8   14   15                                                       
CONECT    9   14   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   23                                                       
CONECT   12   13   28                                                       
CONECT   13    5   12   19                                                  
CONECT   14    8    9   24                                                  
CONECT   15    8   20   21                                                  
CONECT   16    9   20   23                                                  
CONECT   17   10   22   23                                                  
CONECT   18   10   20   25                                                  
CONECT   19   11   13   30                                                  
CONECT   20   15   16   18                                                  
CONECT   21   15   26   29                                                  
CONECT   22   17   27   30                                                  
CONECT   23    2   11   16   17                                             
CONECT   24   14                                                            
CONECT   25   18                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28    7   12                                                       
CONECT   29    6   21                                                       
CONECT   30   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
Butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylic acid	Generator

Chemical Formula

C₂₃H₃₀O₇

Average Mass

418.4801 Da

Monoisotopic Mass

418.19915 Da

IUPAC Name

butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C1CC(O)CC2C1C(=O)CC1C(=O)OC(CC21C)C1=COC=C1

InChI Identifier

InChI=1S/C23H30O7/c1-3-4-6-29-21(26)15-8-14(24)9-16-20(15)18(25)10-17-22(27)30-19(11-23(16,17)2)13-5-7-28-12-13/h5,7,12,14-17,19-20,24H,3-4,6,8-11H2,1-2H3

InChI Key

KMLQBHMEPVHNNG-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

Species Name	Source	Reference
Dioscorea bulbifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Pyran
Oxane
Cyclic alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.33	ALOGPS
logP	2.46	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.42 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0036781

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015723

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

131752051

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate (NP0194703)

MOL for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

3D MOL for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

3D SDF for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

3D-SDF for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

PDB for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

3D PDB for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

SMILES for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

INCHI for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

Structure for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)

3D Structure for NP0194703 (butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-decahydronaphtho[2,1-c]pyran-7-carboxylate)