NP-MRD: Showing NP-Card for 12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide (NP0029770)

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Record Information

Version

2.0

Created at

2021-06-19 21:18:24 UTC

Updated at

2021-06-29 23:57:21 UTC

NP-MRD ID

NP0029770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide

Provided By

JEOL Database JEOL Logo

Description

12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide is found in Salvia gilliessi. 12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide was first documented in 2000 (Nieto, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123183D          

 47 50  0  0  0  0            999 V2000
    2.8745    0.9130    4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    2.1434    4.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1240    2.4348    5.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    2.0545    3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    2.9515    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    4.0449    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.8701    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.8380    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6497    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.7773    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.3251    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2539   -0.2019   -2.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6358   -1.6774   -2.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553    0.2805   -3.4185 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2017    1.9062   -1.9183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0519    1.4588   -0.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3754    2.2504   -0.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1946    0.9439    3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.1693    3.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    2.8745    0.9130    4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123183D          

 47 50  0  0  0  0            999 V2000
    2.8745    0.9130    4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 12 35  1  0  0  0  0
 11 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C2=C(C1=O)[C@@]13C([H])([H])OC(=O)[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C1([H])[H])[C@]3([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-10(2)13-15(21)11-5-6-12-19(3)7-4-8-20(12,9-25-18(19)24)14(11)17(23)16(13)22/h5-6,10,12,22H,4,7-9H2,1-3H3/t12-,19-,20+/m0/s1

> <INCHI_KEY>
GLZGGPIGEKRWCK-OCCQLPPTSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.391

> <EXACT_MASS>
342.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.017660542395134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10R,11S)-4-hydroxy-11-methyl-5-(propan-2-yl)-13-oxatetracyclo[9.3.3.0^{1,10}.0^{2,7}]heptadeca-2(7),4,8-triene-3,6,12-trione

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.949140653333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.836019728798977

> <JCHEM_PKA_STRONGEST_BASIC>
-5.175584970623363

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
93.72899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R,11S)-4-hydroxy-5-isopropyl-11-methyl-13-oxatetracyclo[9.3.3.0^{1,10}.0^{2,7}]heptadeca-2(7),4,8-triene-3,6,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.8745    0.9130    4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    2.1434    4.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1240    2.4348    5.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    2.0545    3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    2.9515    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    4.0449    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.8701    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.8380    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6497    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.7773    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.3251    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.7151    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.0510   -0.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2539   -0.2019   -2.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6358   -1.6774   -2.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553    0.2805   -3.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    1.6834   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.9062   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    1.4588   -0.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3754    2.2504   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    1.8628   -1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.6308   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.2654   -2.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.9439    3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.1693    3.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    0.0160    4.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    0.7044    3.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    1.0816    5.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    2.9909    4.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    3.3113    5.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.5922    5.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.6451    6.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    4.5845    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -0.8378    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -1.5667    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.5781   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -2.0428   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -1.8043   -3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.3292   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -0.4118   -3.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    0.2542   -4.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    2.4247   -3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    1.8698   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    1.3690   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    2.9705   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    3.3164   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    2.1867    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 24 25  2  0
  9 10  2  0
 17 18  1  0
 16 14  1  0
 14 13  1  0
 19 18  1  6
  7  8  2  0
 14 22  1  0
  9  7  1  0
 19 20  1  0
  5  6  1  0
 22 23  2  0
 10 24  1  0
 14 15  1  6
  4  2  1  0
 13 36  1  6
 19 13  1  0
 24  4  1  0
  2  1  1  0
  4  5  2  0
  2  3  1  0
 19  9  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 17 16  1  0
 20 21  1  0
 21 22  1  0
  6 33  1  0
  2 29  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
 17 42  1  0
 17 43  1  0
 16 40  1  0
 16 41  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 12 35  1  0
 11 34  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.874   0.913   4.657  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.989   2.143   4.437  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.124   2.435   5.666  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.174   2.054   3.156  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.278   2.951   2.165  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.127   4.045   2.262  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.465   2.870   0.924  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.480   3.838   0.170  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.332   1.650   0.664  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.494   0.777   1.680  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.434  -0.325   1.537  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.888  -0.715   0.338  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.380  -0.051  -0.921  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.254  -0.202  -2.183  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.636  -1.677  -2.436  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.455   0.281  -3.418  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.882   1.683  -3.268  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.202   1.906  -1.918  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.052   1.459  -0.692  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.375   2.250  -0.625  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.410   1.863  -1.548  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.524   0.631  -2.089  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.591   0.265  -2.573  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.195   0.944   3.002  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.041   0.169   3.924  0.00  0.00           O+0
HETATM   26  H   UNK     0       2.292   0.016   4.887  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.484   0.704   3.771  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.557   1.082   5.498  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.683   2.991   4.354  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.488   3.311   5.500  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.478   1.592   5.931  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.757   2.645   6.535  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.951   4.585   1.460  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.763  -0.838   2.440  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.561  -1.567   0.287  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.435  -0.578  -1.133  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.374  -2.043  -1.714  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.087  -1.804  -3.428  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.756  -2.329  -2.390  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.622  -0.412  -3.603  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.084   0.254  -4.318  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.678   2.425  -3.405  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.162   1.870  -4.074  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.756   1.369  -1.910  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.044   2.970  -1.875  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.186   3.316  -0.799  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.833   2.187   0.371  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3   29                                             
CONECT    3    2   30   31   32                                             
CONECT    4    2   24    5                                                  
CONECT    5    7    6    4                                                  
CONECT    6    5   33                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9   10    7   19                                                  
CONECT   10    9   24   11                                                  
CONECT   11   12   10   34                                                  
CONECT   12   13   11   35                                                  
CONECT   13   14   36   19   12                                             
CONECT   14   16   13   22   15                                             
CONECT   15   14   37   38   39                                             
CONECT   16   14   17   40   41                                             
CONECT   17   18   16   42   43                                             
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   13    9                                             
CONECT   20   19   21   46   47                                             
CONECT   21   20   22                                                       
CONECT   22   14   23   21                                                  
CONECT   23   22                                                            
CONECT   24   25   10    4                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    6                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
    2.8745    0.9130    4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893    2.1434    4.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1240    2.4348    5.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    2.0545    3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    2.9515    2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    4.0449    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.8701    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.8380    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6497    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.7773    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.3251    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.7151    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.0510   -0.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2539   -0.2019   -2.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6358   -1.6774   -2.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553    0.2805   -3.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    1.6834   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.9062   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    1.4588   -0.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3754    2.2504   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    1.8628   -1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.6308   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.2654   -2.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.9439    3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.1693    3.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    0.0160    4.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    0.7044    3.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    1.0816    5.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    2.9909    4.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    3.3113    5.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.5922    5.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.6451    6.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    4.5845    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -0.8378    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -1.5667    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -0.5781   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -2.0428   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -1.8043   -3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.3292   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -0.4118   -3.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    0.2542   -4.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    2.4247   -3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    1.8698   -4.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    1.3690   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    2.9705   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    3.3164   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    2.1867    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 24 25  2  0
  9 10  2  0
 17 18  1  0
 16 14  1  0
 14 13  1  0
 19 18  1  6
  7  8  2  0
 14 22  1  0
  9  7  1  0
 19 20  1  0
  5  6  1  0
 22 23  2  0
 10 24  1  0
 14 15  1  6
  4  2  1  0
 13 36  1  6
 19 13  1  0
 24  4  1  0
  2  1  1  0
  4  5  2  0
  2  3  1  0
 19  9  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 17 16  1  0
 20 21  1  0
 21 22  1  0
  6 33  1  0
  2 29  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
 17 42  1  0
 17 43  1  0
 16 40  1  0
 16 41  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 12 35  1  0
 11 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₅

Average Mass

342.3910 Da

Monoisotopic Mass

342.14672 Da

IUPAC Name

(1R,10R,11S)-4-hydroxy-11-methyl-5-(propan-2-yl)-13-oxatetracyclo[9.3.3.0^{1,10}.0^{2,7}]heptadeca-2(7),4,8-triene-3,6,12-trione

Traditional Name

(1R,10R,11S)-4-hydroxy-5-isopropyl-11-methyl-13-oxatetracyclo[9.3.3.0^{1,10}.0^{2,7}]heptadeca-2(7),4,8-triene-3,6,12-trione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C2=C(C1=O)[C@@]13C([H])([H])OC(=O)[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C1([H])[H])[C@]3([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H22O5/c1-10(2)13-15(21)11-5-6-12-19(3)7-4-8-20(12,9-25-18(19)24)14(11)17(23)16(13)22/h5-6,10,12,22H,4,7-9H2,1-3H3/t12-,19-,20+/m0/s1

InChI Key

GLZGGPIGEKRWCK-OCCQLPPTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Salvia gilliessi	JEOL database	Nieto, M., et al, Phytochemistry 53, 911 (2000)

Chemical Taxonomy

Classification

Not classified

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	2.34	ALOGPS
logP	2.95	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.73 m³·mol⁻¹	ChemAxon
Polarizability	36.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Nieto, M., et al. (2000). Nieto, M., et al, Phytochemistry 53, 911 (2000). Phytochem..

Showing NP-Card for 12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide (NP0029770)

MOL for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

3D MOL for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

3D SDF for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

3D-SDF for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

PDB for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

3D PDB for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

SMILES for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

INCHI for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

Structure for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)

3D Structure for NP0029770 (12-hydroxy-11,14-diketo-6,8,12-abietatrien-19,20-olide)