NP-MRD: Showing NP-Card for (1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate (NP0312185)

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Record Information

Version

2.0

Created at

2022-09-11 08:45:10 UTC

Updated at

2022-09-11 08:45:10 UTC

NP-MRD ID

NP0312185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate

Description

Petunianine C belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. (1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate is found in Petunia integrifolia. Based on a literature review very few articles have been published on Petunianine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210452D          

 44 50  0  0  1  0            999 V2000
   -1.1199    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9608   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0532   -1.1154    0.0000 O   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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 43 44  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112210452D          

 44 50  0  0  1  0            999 V2000
   -1.1199    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9608   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -1.9412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9786   -2.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1953   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4756    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1794    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1906   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1505    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8396    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    0.2675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2206   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923   -0.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0641   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486    0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    1.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5377    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    2.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    2.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3365    0.0961    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  6  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 26 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 15 43  1  0  0  0  0
 10 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0312185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@@]2(C)O[C@](OC2(C)C)(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H49NO7/c1-20(29-18-34(6)32(3,4)43-36(42-29,44-34)22-9-8-14-37-19-22)25-10-11-26-31-27(12-13-33(25,26)5)35(7)23(16-28(31)40)15-24(39)17-30(35)41-21(2)38/h8-9,14-15,19-20,25-31,40H,10-13,16-18H2,1-7H3/t20-,25+,26-,27-,28+,29+,30-,31-,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
UIYKJWQTWIRMPB-PSCMTAGVSA-N

> <FORMULA>
C36H49NO7

> <MOLECULAR_WEIGHT>
607.788

> <EXACT_MASS>
607.350902922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.21501124601411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-3-yl acetate

> <JCHEM_LOGP>
4.817945490999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.038684725050324

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.748109412290784

> <JCHEM_PKA_STRONGEST_BASIC>
4.228625161480114

> <JCHEM_POLAR_SURFACE_AREA>
104.18000000000002

> <JCHEM_REFRACTIVITY>
164.6217

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.090   3.982   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.614   2.534   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.130   2.263   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.621   1.357   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.144  -0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.660  -0.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.183  -1.811   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.699  -2.082   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.191  -2.988   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.675  -2.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.682  -3.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.834  -3.624   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.827  -4.801   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.357  -2.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.365  -0.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.888   0.451   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.404   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.396  -0.456   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.068   0.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.873  -1.904   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.089  -2.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.364  -1.985   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.936  -0.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.881   0.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.301   2.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.406   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.878  -0.966   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.319  -1.511   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.453  -3.045   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.984   0.143   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.792   1.917   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.337   3.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.362   4.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.907   5.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.427   6.238   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      12.402   5.046   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      11.857   3.605   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.258   1.782   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.854   0.801   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.643  -0.725   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.173  -0.901   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.399  -2.066   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.151  -1.269   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.628   0.179   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   40                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   38   39                                             
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   31   26                                                       
CONECT   39   31   40                                                       
CONECT   40   39   28   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   15   10    5   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₉NO₇

Average Mass

607.7880 Da

Monoisotopic Mass

607.35090 Da

IUPAC Name

(1S,2R,3S,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@@]2(C)O[C@](OC2(C)C)(O1)C1=CC=CN=C1

InChI Identifier

InChI=1S/C36H49NO7/c1-20(29-18-34(6)32(3,4)43-36(42-29,44-34)22-9-8-14-37-19-22)25-10-11-26-31-27(12-13-33(25,26)5)35(7)23(16-28(31)40)15-24(39)17-30(35)41-21(2)38/h8-9,14-15,19-20,25-31,40H,10-13,16-18H2,1-7H3/t20-,25+,26-,27-,28+,29+,30-,31-,33+,34+,35-,36-/m0/s1

InChI Key

UIYKJWQTWIRMPB-PSCMTAGVSA-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
Petunia integrifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
Hydroxysteroid
3-oxo-delta-4-steroid
Oxosteroid
3-oxosteroid
7-hydroxysteroid
Delta-4-steroid
1,3-dioxepane
Dioxepane
Ortho ester
Cyclohexenone
Carboxylic acid orthoester
Pyridine
Meta-dioxane
Heteroaromatic compound
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Ketone
Orthocarboxylic acid derivative
Carboxylic acid ester
Cyclic ketone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	4.82	ChemAxon
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	4.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	164.62 m³·mol⁻¹	ChemAxon
Polarizability	68.22 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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

102147747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate (NP0312185)

MOL for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D MOL for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D SDF for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D-SDF for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

PDB for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D PDB for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

SMILES for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

INCHI for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

Structure for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D Structure for NP0312185 ((1r,3as,3bs,4r,9s,9ar,9bs,11ar)-4-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)