NP-MRD: Showing NP-Card for (1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate (NP0169484)

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Record Information

Version

2.0

Created at

2022-09-03 05:26:42 UTC

Updated at

2022-09-03 05:26:42 UTC

NP-MRD ID

NP0169484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1S,2R,9R,10S,11S,14R,15R,16S,17R)-9-(acetyloxy)-17-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl]ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-16-yl acetate 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,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate is found in Petunia integrifolia. Based on a literature review very few articles have been published on (1S,2R,9R,10S,11S,14R,15R,16S,17R)-9-(acetyloxy)-17-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl]ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-16-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207262D          

 43 48  0  0  1  0            999 V2000
    3.4599    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 36 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

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 22 68  1  0
 22 69  1  0
 22 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
M  END


  Mrv1652309032207262D          

 43 48  0  0  1  0            999 V2000
    3.4599    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3640    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2075   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920    1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892    2.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6811    3.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    2.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8450    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1220   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  6  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 13 28  1  0  0  0  0
 10 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
  9 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0169484

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O9/c1-17(25-16-32(7)30(4,5)42-34(9,41-25)43-32)22-10-11-23-26-24(39-18(2)35)15-20-14-21(37)12-13-31(20,6)27(26)28(38)29(33(22,23)8)40-19(3)36/h12-14,17,22-29,38H,10-11,15-16H2,1-9H3/t17-,22+,23-,24+,25+,26+,27+,28+,29+,31-,32+,33+,34-/m0/s1

> <INCHI_KEY>
PUOAPORQUDZMGN-RPABHGCJSA-N

> <FORMULA>
C34H48O9

> <MOLECULAR_WEIGHT>
600.749

> <EXACT_MASS>
600.329833126

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.0796258629111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9R,10S,11S,14R,15R,16S,17R)-9-(acetyloxy)-17-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-16-yl acetate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.926507192333332

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.7052579128626

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.860931845229107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.296700482832935

> <JCHEM_POLAR_SURFACE_AREA>
117.59

> <JCHEM_REFRACTIVITY>
158.14310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9R,10S,11S,14R,15R,16S,17R)-9-(acetyloxy)-17-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.458   7.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.935   5.657   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.419   5.386   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.928   4.480   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.880   1.344   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.320   0.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.454  -0.735   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.985   2.453   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.793   4.227   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.338   5.667   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.259   4.092   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.855   3.111   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.644   1.585   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.174   1.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.401   0.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.828  -2.491   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.305  -3.939   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.789  -4.210   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.297  -5.117   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.373   2.489   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   28                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   42                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   21   25                                                       
CONECT   25   24   18   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   13   10    5   29                                             
CONECT   29   28                                                            
CONECT   30    9   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   36    8   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,9R,10S,11S,14R,15R,16S,17R)-9-(Acetyloxy)-17-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-16-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₈O₉

Average Mass

600.7490 Da

Monoisotopic Mass

600.32983 Da

IUPAC Name

(1S,2R,9R,10S,11S,14R,15R,16S,17R)-9-(acetyloxy)-17-hydroxy-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-16-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H48O9/c1-17(25-16-32(7)30(4,5)42-34(9,41-25)43-32)22-10-11-23-26-24(39-18(2)35)15-20-14-21(37)12-13-31(20,6)27(26)28(38)29(33(22,23)8)40-19(3)36/h12-14,17,22-29,38H,10-11,15-16H2,1-9H3/t17-,22+,23-,24+,25+,26+,27+,28+,29+,31-,32+,33+,34-/m0/s1

InChI Key

PUOAPORQUDZMGN-RPABHGCJSA-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
3-oxo-delta-1,4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
Delta-1,4-steroid
1,3-dioxepane
Carboxylic acid orthoester
Ortho ester
Dioxepane
Meta-dioxane
Dicarboxylic acid or derivatives
Cyclic alcohol
Meta-dioxolane
Ketone
Orthocarboxylic acid derivative
Secondary alcohol
Carboxylic acid ester
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
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	3.75	ALOGPS
logP	3.93	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	158.14 m³·mol⁻¹	ChemAxon
Polarizability	66.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

162856655

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,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate (NP0169484)

MOL for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D MOL for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D SDF for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D-SDF for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

PDB for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D PDB for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

SMILES for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

INCHI for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

Structure for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D Structure for NP0169484 ((1r,3as,3bs,4r,9ar,9bs,10r,11s,11ar)-4-(acetyloxy)-10-hydroxy-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)