NP-MRD: Showing NP-Card for 3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid (NP0263772)

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Record Information

Version

2.0

Created at

2022-09-08 07:03:49 UTC

Updated at

2022-09-08 07:03:50 UTC

NP-MRD ID

NP0263772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid

Description

3-({14-[1-(3,4-Dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl}oxy)-3-oxopropanoic acid belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. 3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid is found in Fomitopsis officinalis. Based on a literature review very few articles have been published on 3-({14-[1-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl}oxy)-3-oxopropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209032D          

 42 46  0  0  0  0            999 V2000
    7.0978   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6122   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 41 42  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082209032D          

 42 46  0  0  0  0            999 V2000
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    5.6122   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    3.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -2.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0263772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC1OC(=O)C(C)=C1C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CCC(OC(=O)CC(O)=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O8/c1-17(13-23-18(2)19(3)30(40)41-23)20-9-12-33(7)29-21(14-25(36)34(20,33)8)32(6)11-10-26(42-28(39)16-27(37)38)31(4,5)24(32)15-22(29)35/h17,20,23-26,36H,9-16H2,1-8H3,(H,37,38)

> <INCHI_KEY>
VJQVBVZQNXBUMB-UHFFFAOYSA-N

> <FORMULA>
C34H48O8

> <MOLECULAR_WEIGHT>
584.75

> <EXACT_MASS>
584.334918506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.85063720267534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({14-[1-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl}oxy)-3-oxopropanoic acid

> <JCHEM_LOGP>
5.243979210666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.690740615565062

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110431266503826

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2701649791132349

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
156.27150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({14-[1-(3,4-dimethyl-5-oxo-2H-furan-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl}oxy)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      13.249  -6.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.199  -4.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.925  -3.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.476  -4.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.221   2.761   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.229   3.938   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.737   3.032   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.261   4.480   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.777   4.751   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.268   5.657   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.892  -2.435   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.415  -3.884   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.894  -4.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15   38                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    9   12   20                                             
CONECT   20   19                                                            
CONECT   21   15   22   23   36                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   21   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   14   39                                                  
CONECT   39   38                                                            
CONECT   40    5   41                                                       
CONECT   41   40    2   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
3-({14-[1-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl}oxy)-3-oxopropanoate	Generator

Chemical Formula

C₃₄H₄₈O₈

Average Mass

584.7500 Da

Monoisotopic Mass

584.33492 Da

IUPAC Name

3-({14-[1-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl}oxy)-3-oxopropanoic acid

Traditional Name

3-({14-[1-(3,4-dimethyl-5-oxo-2H-furan-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl}oxy)-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC1OC(=O)C(C)=C1C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CCC(OC(=O)CC(O)=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C34H48O8/c1-17(13-23-18(2)19(3)30(40)41-23)20-9-12-33(7)29-21(14-25(36)34(20,33)8)32(6)11-10-26(42-28(39)16-27(37)38)31(4,5)24(32)15-22(29)35/h17,20,23-26,36H,9-16H2,1-8H3,(H,37,38)

InChI Key

VJQVBVZQNXBUMB-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
Fomitopsis officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Withanolide-skeleton
Steroid ester
7-oxosteroid
Oxosteroid
Hydroxysteroid
12-hydroxysteroid
Tricarboxylic acid or derivatives
Cyclohexenone
1,3-dicarbonyl compound
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.24	ChemAxon
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	156.27 m³·mol⁻¹	ChemAxon
Polarizability	65.85 Å³	ChemAxon
Number of Rings	5	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

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

162873499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid (NP0263772)

MOL for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D MOL for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D SDF for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D-SDF for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

PDB for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D PDB for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

SMILES for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

INCHI for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

Structure for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)

3D Structure for NP0263772 (3-({1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3-oxopropanoic acid)