NP-MRD: Showing NP-Card for methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate (NP0225844)

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Record Information

Version

2.0

Created at

2022-09-06 04:41:23 UTC

Updated at

2022-09-06 04:41:23 UTC

NP-MRD ID

NP0225844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate

Description

CHEMBL1922182 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on CHEMBL1922182.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206412D          

 38 41  0  0  1  0            999 V2000
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8716   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6727  -10.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2346   -9.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -6.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064   -9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8538  -10.4169    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END


  Mrv1652309062206412D          

 38 41  0  0  1  0            999 V2000
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8716   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6727  -10.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2346   -9.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -6.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945   -8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064   -9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8538  -10.4169    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0225844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22-24,33,35-36H,9-15H2,1-8H3/t16-,17-,19-,20+,22+,23+,24+,29+,30-,31+/m1/s1

> <INCHI_KEY>
UEEGPTLRKRDHLY-WULFLCIASA-N

> <FORMULA>
C31H48O7

> <MOLECULAR_WEIGHT>
532.718

> <EXACT_MASS>
532.340003886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.62537808750375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

> <JCHEM_LOGP>
2.885748254666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.879494323803208

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.266828456729353

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070037445910788

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
144.5207

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.374 -16.638   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.040 -15.868   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.293 -16.638   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.293 -18.178   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.627 -15.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.627 -14.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.961 -16.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.294 -15.868   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.294 -14.328   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.628 -16.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.962 -15.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.962 -14.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.295 -16.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.456 -18.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.963 -18.490   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.589 -19.897   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.733 -17.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.638 -18.402   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.239 -16.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.715 -15.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.685 -14.227   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.160 -12.762   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.178 -14.547   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.702 -16.012   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.558 -14.981   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.221 -15.051   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.191 -13.907   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.697 -13.586   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.204 -13.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.234 -14.411   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.740 -14.091   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.758 -15.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.283 -16.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.812 -17.414   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.252 -16.196   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.776 -17.660   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.270 -17.980   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.794 -19.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20   37                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   13   17   25                                             
CONECT   25   24                                                            
CONECT   26   20   27   28   35                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   26   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   19   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₇

Average Mass

532.7180 Da

Monoisotopic Mass

532.34000 Da

IUPAC Name

methyl (2R,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

Traditional Name

methyl (2R,6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R)-5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O

InChI Identifier

InChI=1S/C31H48O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22-24,33,35-36H,9-15H2,1-8H3/t16-,17-,19-,20+,22+,23+,24+,29+,30-,31+/m1/s1

InChI Key

UEEGPTLRKRDHLY-WULFLCIASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
3-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
14-alpha-methylsteroid
3-beta-hydroxysteroid
7-alpha-hydroxysteroid
7-hydroxysteroid
Steroid
Gamma-keto acid
Cyclohexenone
Keto acid
Methyl ester
Cyclic alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.89	ChemAxon
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.52 m³·mol⁻¹	ChemAxon
Polarizability	60.63 Å³	ChemAxon
Number of Rings	4	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

28486058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57398539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate (NP0225844)

MOL for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D MOL for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D SDF for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D-SDF for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

PDB for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D PDB for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

SMILES for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

INCHI for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

Structure for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D Structure for NP0225844 (methyl (2r,6r)-6-[(1r,3s,3ar,4s,5ar,7s,9as,11ar)-3,4,7-trihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)