NP-MRD: Showing NP-Card for 6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one (NP0236474)

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Record Information

Version

2.0

Created at

2022-09-06 19:22:59 UTC

Updated at

2022-09-06 19:22:59 UTC

NP-MRD ID

NP0236474

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one

Description

6-(1-{2,15-Dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-4,7-dien-14-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one is found in Datura metel. 6-(1-{2,15-Dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-4,7-dien-14-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506452D          

 44 49  0  0  0  0            999 V2000
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -4.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4824   -2.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
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  6 15  1  0  0  0  0
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  3 17  1  0  0  0  0
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 43 44  1  0  0  0  0
M  END

     RDKit          3D

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 39 83  1  6
 40 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 43 88  1  0
 43 89  1  0
 43 90  1  0
M  END


  Mrv1533004241506452D          

 44 49  0  0  0  0            999 V2000
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -4.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -4.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -2.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    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
    3.6900   -4.0179    0.0000 O   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
    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
    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
    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  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 29 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
 25 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(COC2OC(CO)C(O)C(O)C2O)C(=O)OC(C1)C(CO)C1CCC2C3CC=C4CC=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O10/c1-17-13-25(43-31(41)21(17)16-42-32-30(40)29(39)28(38)26(15-36)44-32)20(14-35)23-10-9-22-19-8-7-18-5-4-6-27(37)34(18,3)24(19)11-12-33(22,23)2/h4,6-7,19-20,22-26,28-30,32,35-36,38-40H,5,8-16H2,1-3H3

> <INCHI_KEY>
GHOHERGSBUWNTN-UHFFFAOYSA-N

> <FORMULA>
C34H48O10

> <MOLECULAR_WEIGHT>
616.748

> <EXACT_MASS>
616.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.10523094643334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-{2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.001933044333332

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.197486334107882

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210196705005654

> <JCHEM_PKA_STRONGEST_BASIC>
-2.633300116172875

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
161.7009

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-{2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one

> <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      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.265  -6.236   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.791  -6.025   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.736  -7.241   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.261  -7.031   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.206  -8.246   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.732  -8.036   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.842  -5.604   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.367  -5.393   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.896  -4.388   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.477  -2.962   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.371  -4.599   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.426  -3.383   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.571  -2.589   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+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   21                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    3   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20    2                                                       
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   43                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   43                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   32   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   29   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   25   28   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₀

Average Mass

616.7480 Da

Monoisotopic Mass

616.32475 Da

IUPAC Name

6-(1-{2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

Traditional Name

6-(1-{2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-14-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

CC1=C(COC2OC(CO)C(O)C(O)C2O)C(=O)OC(C1)C(CO)C1CCC2C3CC=C4CC=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C34H48O10/c1-17-13-25(43-31(41)21(17)16-42-32-30(40)29(39)28(38)26(15-36)44-32)20(14-35)23-10-9-22-19-8-7-18-5-4-6-27(37)34(18,3)24(19)11-12-33(22,23)2/h4,6-7,19-20,22-26,28-30,32,35-36,38-40H,5,8-16H2,1-3H3

InChI Key

GHOHERGSBUWNTN-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
Datura metel	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.23	ALOGPS
logP	2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.7 m³·mol⁻¹	ChemAxon
Polarizability	68.11 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 6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one (NP0236474)

MOL for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

3D MOL for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

3D SDF for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

3D-SDF for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

PDB for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

3D PDB for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

SMILES for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

INCHI for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

Structure for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)

3D Structure for NP0236474 (6-(1-{9a,11a-dimethyl-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one)