NP-MRD: Showing NP-Card for 3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate (NP0324251)

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Record Information

Version

2.0

Created at

2022-09-12 04:12:46 UTC

Updated at

2022-09-12 04:12:47 UTC

NP-MRD ID

NP0324251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate

Description

3-[3-(Acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-14-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. 3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate is found in Petunia integrifolia. 3-[3-(Acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-14-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508262D          

 44 49  0  0  0  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
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -5.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418   -4.3564    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
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  2 20  1  0  0  0  0
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 20 43  1  0  0  0  0
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 43 44  1  0  0  0  0
M  END

     RDKit          3D

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    5.6768   -0.7245    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241508262D          

 44 49  0  0  0  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
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -5.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -5.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -5.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  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
    4.7337   -0.1885    0.0000 O   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
    8.7655   -1.6450    0.0000 O   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
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  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  0  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  0  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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(CC1(C)OC1(C)C)OC(=O)C1=CC=CN=C1)C1CCC2C3C(O)CC4=CC(=O)CC(OC(C)=O)C4(C)C3CCC12C

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

> <INCHI_KEY>
AFDRIUQNKOGLSG-UHFFFAOYSA-N

> <FORMULA>
C36H49NO7

> <MOLECULAR_WEIGHT>
607.788

> <EXACT_MASS>
607.350902922

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.44193169992778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-1-(trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.529922552333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.038684734618016

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.74810941262623

> <JCHEM_PKA_STRONGEST_BASIC>
3.2410895980989394

> <JCHEM_POLAR_SURFACE_AREA>
115.32000000000002

> <JCHEM_REFRACTIVITY>
165.21030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-1-(trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.834  -6.756   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.419  -9.760   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.386  -8.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.085  -9.072   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.457  -7.391   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.523 -10.142   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.939  -7.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.465  -8.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.045  -9.558   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.100 -10.774   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.574 -10.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.277  -7.687   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.753  -9.135   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.793  -7.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    5    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    2   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25   40                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   28   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   24   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   20   23   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-[3-(Acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylic acid	Generator
3-[3-(Acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₉NO₇

Average Mass

607.7880 Da

Monoisotopic Mass

607.35090 Da

IUPAC Name

3-[3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-1-(trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate

Traditional Name

3-[3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-1-(trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C(CC1(C)OC1(C)C)OC(=O)C1=CC=CN=C1)C1CCC2C3C(O)CC4=CC(=O)CC(OC(C)=O)C4(C)C3CCC12C

InChI Identifier

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

InChI Key

AFDRIUQNKOGLSG-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
Petunia integrifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholestane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Steroid ester
3-oxo-delta-4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Delta-4-steroid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Cyclohexenone
Dicarboxylic acid or derivatives
Pyridine
Cyclic alcohol
Heteroaromatic compound
Cyclic ketone
Ketone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Azacycle
Dialkyl ether
Oxirane
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
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	4.45	ALOGPS
logP	4.53	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	115.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.21 m³·mol⁻¹	ChemAxon
Polarizability	67.44 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate (NP0324251)

MOL for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

3D MOL for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

3D SDF for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

3D-SDF for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

PDB for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

3D PDB for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

SMILES for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

INCHI for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

Structure for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)

3D Structure for NP0324251 (3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate)