NP-MRD: Showing NP-Card for Cepagenin (NP0046060)

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Record Information

Version

2.0

Created at

2022-03-17 19:47:43 UTC

Updated at

2022-03-17 19:47:43 UTC

NP-MRD ID

NP0046060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cepagenin

Description

2Alpha-Hydroxyalantolactone belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. 2Alpha-Hydroxyalantolactone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2alpha-Hydroxyalantolactone has been detected, but not quantified in, herbs and spices. This could make 2alpha-hydroxyalantolactone a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305352D          

 32 37  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 13  1  0  0  0  0
 31 27  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
M  END


  Mrv0541 05061305352D          

 32 37  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 13  1  0  0  0  0
 31 27  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O5/c1-14-13-31-27(12-21(14)29)15(2)24-22(32-27)11-20-18-6-5-16-9-17(28)10-23(30)26(16,4)19(18)7-8-25(20,24)3/h5,14-15,17-24,28-30H,6-13H2,1-4H3

> <INCHI_KEY>
MHNJMWLWHYJLNF-UHFFFAOYSA-N

> <FORMULA>
C27H42O5

> <MOLECULAR_WEIGHT>
446.6194

> <EXACT_MASS>
446.303224454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.99677260531611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,14',16'-triol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.644789422999999

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.805167329871708

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.260001703153623

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7501835276837

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
122.7409

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,14',16'-triol

> <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       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.119  -3.252   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      21.344  -8.387   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.047  -6.825   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   16                                                       
CONECT    6    5   18                                                       
CONECT    7    8   19                                                       
CONECT    8    7   25                                                       
CONECT    9   16   17                                                       
CONECT   10   17   23                                                       
CONECT   11   20   22                                                       
CONECT   12   21   27                                                       
CONECT   13   14   31                                                       
CONECT   14    1   13   21                                                  
CONECT   15    2   24   27                                                  
CONECT   16    5    9   26                                                  
CONECT   17    9   10   28                                                  
CONECT   18    6   19   20                                                  
CONECT   19    7   18   26                                                  
CONECT   20   11   18   25                                                  
CONECT   21   12   14   29                                                  
CONECT   22   11   24   32                                                  
CONECT   23   10   26   30                                                  
CONECT   24   15   22   25                                                  
CONECT   25    3    8   20   24                                             
CONECT   26    4   16   19   23                                             
CONECT   27   12   15   31   32                                             
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   23                                                            
CONECT   31   13   27                                                       
CONECT   32   22   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Value	Source
2a-Hydroxyalantolactone	Generator
2Α-hydroxyalantolactone	Generator
2-Hydroxyalantolactone	HMDB
2alpha-Hydroxy alantolactone	HMDB

Chemical Formula

C₂₇H₄₂O₅

Average Mass

446.6194 Da

Monoisotopic Mass

446.30322 Da

IUPAC Name

5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,14',16'-triol

Traditional Name

5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,14',16'-triol

CAS Registry Number

114317-59-8

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

InChI Identifier

InChI=1S/C27H42O5/c1-14-13-31-27(12-21(14)29)15(2)24-22(32-27)11-20-18-6-5-16-9-17(28)10-23(30)26(16,4)19(18)7-8-25(20,24)3/h5,14-15,17-24,28-30H,6-13H2,1-4H3

InChI Key

MHNJMWLWHYJLNF-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Sesquiterpenoid
Naphthofuran
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	1.83	ALOGPS
logP	2.64	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	122.74 m³·mol⁻¹	ChemAxon
Polarizability	52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030910

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002876

KNApSAcK ID

C00012895

Chemspider ID

3255526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4039117

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cepagenin (NP0046060)

MOL for NP0046060 (Cepagenin)

3D MOL for NP0046060 (Cepagenin)

3D SDF for NP0046060 (Cepagenin)

3D-SDF for NP0046060 (Cepagenin)

PDB for NP0046060 (Cepagenin)

3D PDB for NP0046060 (Cepagenin)

SMILES for NP0046060 (Cepagenin)

INCHI for NP0046060 (Cepagenin)

Structure for NP0046060 (Cepagenin)

3D Structure for NP0046060 (Cepagenin)