NP-MRD: Showing NP-Card for pregnane (NP0228950)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 08:48:40 UTC

Updated at

2022-09-06 08:48:41 UTC

NP-MRD ID

NP0228950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pregnane

Description

Pregnane belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. Thus, pregnane is considered to be a steroid. pregnane is found in Saussurea costus. pregnane was first documented in 2022 (PMID: 36032689). Based on a literature review a small amount of articles have been published on pregnane (PMID: 36084499) (PMID: 36080268) (PMID: 36077251) (PMID: 36037622).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.2413    0.4679   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.8370   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -0.8387    0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4933   -0.2866    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.1801    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.3751    1.0834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0778    0.2839    0.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9239   -0.0646    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.5728    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.3875    0.6866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2968    0.1634    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    0.4358   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.4972   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -0.7022   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    0.2361   -0.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0421    1.6017   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -0.3371   -0.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1173   -0.3678   -1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.9591   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.1759   -0.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2845    1.2674   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    0.7180   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    0.4120   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    1.3224   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -1.3839   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572   -1.4746    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -1.9365    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408    0.5899    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -1.0593    2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    1.2624    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -0.2783    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.4540    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    1.3844    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -0.7805    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.8728    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -1.6132    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -0.4563    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    1.4058    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -0.9165    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    0.7263    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    1.4946   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638    0.1723   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -1.5005   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -0.1821   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -0.5118   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.7551   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    2.0137   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    2.3680   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.6000   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -1.4176   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.0817   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.5750   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -1.9898   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -1.0052   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.3764   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.6663   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.8270    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20  3  1  0
 20  6  1  0
 17  7  1  0
 15 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  1
  7 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  1
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
M  END


  Mrv1652309062210482D          

 21 24  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0228950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
JWMFYGXQPXQEEM-WZBAXQLOSA-N

> <FORMULA>
C21H36

> <MOLECULAR_WEIGHT>
288.519

> <EXACT_MASS>
288.281701159

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
37.767719420223145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <JCHEM_LOGP>
6.552874186333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
90.59579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    3    6   21                                             
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆

Average Mass

288.5190 Da

Monoisotopic Mass

288.28170 Da

IUPAC Name

(1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

Traditional Name

(1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

CAS Registry Number

Not Available

SMILES

CC[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1

InChI Key

JWMFYGXQPXQEEM-WZBAXQLOSA-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
Saussurea costus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Pregnane steroids

Alternative Parents

Substituents

Pregnane-skeleton
Polycyclic hydrocarbon
Saturated hydrocarbon
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid fundamental parent (CHEBI:8386 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030000 )

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	6.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.6 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

5256760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pregnane

METLIN ID

Not Available

PubChem Compound

6857422

PDB ID

Not Available

ChEBI ID

8386

Good Scents ID

Not Available

References

General References

Ogunyemi OM, Gyebi GA, Saheed A, Paul J, Nwaneri-Chidozie V, Olorundare O, Adebayo J, Koketsu M, Aljarba N, Alkahtani S, Batiha GE, Olaiya CO: Inhibition mechanism of alpha-amylase, a diabetes target, by a steroidal pregnane and pregnane glycosides derived from Gongronema latifolium Benth. Front Mol Biosci. 2022 Aug 10;9:866719. doi: 10.3389/fmolb.2022.866719. eCollection 2022. [PubMed:36032689 ]
Hu J, Tian J, Yuan T, Yin Q, Yin J: The critical role of nanoparticle sizes in the interactions between gold nanoparticles and ABC transporters in zebrafish embryos. Aquat Toxicol. 2022 Oct;251:106286. doi: 10.1016/j.aquatox.2022.106286. Epub 2022 Sep 2. [PubMed:36084499 ]
Wang YB, Zhao D, Su SS, Chen G, Wang HF, Pei YH: Twelve New Seco-Pregnane Glycosides from Cynanchum taihangense. Molecules. 2022 Aug 26;27(17):5500. doi: 10.3390/molecules27175500. [PubMed:36080268 ]
Przybylla R, Mullins CS, Krohn M, Oswald S, Linnebacher M: Establishment and Characterization of Novel Human Intestinal In Vitro Models for Absorption and First-Pass Metabolism Studies. Int J Mol Sci. 2022 Aug 30;23(17):9861. doi: 10.3390/ijms23179861. [PubMed:36077251 ]
Wang J, Fu J, Sun W, Yin X, Lv K, Zhang J: Functionalized PEG-PLA nanoparticles for brain targeted delivery of ketoconazole contribute to pregnane X receptor overexpressing in drug-resistant epilepsy. Epilepsy Res. 2022 Oct;186:107000. doi: 10.1016/j.eplepsyres.2022.107000. Epub 2022 Aug 23. [PubMed:36037622 ]
LOTUS database [Link]

Showing NP-Card for pregnane (NP0228950)

MOL for NP0228950 (pregnane)

3D MOL for NP0228950 (pregnane)

3D SDF for NP0228950 (pregnane)

3D-SDF for NP0228950 (pregnane)

PDB for NP0228950 (pregnane)

3D PDB for NP0228950 (pregnane)

SMILES for NP0228950 (pregnane)

INCHI for NP0228950 (pregnane)

Structure for NP0228950 (pregnane)

3D Structure for NP0228950 (pregnane)