NP-MRD: Showing NP-Card for (3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one (NP0168111)

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Record Information

Version

2.0

Created at

2022-09-03 03:49:34 UTC

Updated at

2022-09-03 03:49:34 UTC

NP-MRD ID

NP0168111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one

Description

(1S,2R,5S,7S,10R,11S,14R)-14-[(1R)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-2,15-dimethyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadec-15-en-8-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one is found in Fritillaria sewerzowii. Based on a literature review very few articles have been published on (1S,2R,5S,7S,10R,11S,14R)-14-[(1R)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-2,15-dimethyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadec-15-en-8-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205492D          

 42 47  0  0  1  0            999 V2000
    3.6701   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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 32 79  1  1
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
 29 74  1  1
  6 49  1  6
  7 50  1  0
  7 51  1  0
 10 52  1  1
 11 53  1  0
 11 54  1  0
 12 55  1  1
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
  5 48  1  1
  4 46  1  0
  4 47  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 14 56  1  1
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 21 63  1  1
 22 64  1  0
 23 65  1  6
 24 66  1  0
M  END


  Mrv1652309032205492D          

 42 47  0  0  1  0            999 V2000
    3.6701   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.6730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2776   -0.9832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6486   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.8889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7486   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012   -1.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0249   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776   -2.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3012   -2.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539   -2.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5775   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0302   -3.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829   -3.5536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8355   -4.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592   -3.6007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1882   -4.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1066   -2.9110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2829   -2.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539   -1.6258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1829   -2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -1.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7877   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2820   -2.3348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2428   -3.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -1.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8547   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.9969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4943   -0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -1.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.6867    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  1  0  0  0
  6 29  1  0  0  0  0
 29  3  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 35 33  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@H](C)CN1C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC2=C1C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H55NO7/c1-17-6-9-27(35(5)15-17)19(3)21-7-8-22-23(18(21)2)13-25-24(22)14-28(37)26-12-20(10-11-34(25,26)4)41-33-32(40)31(39)30(38)29(16-36)42-33/h17,19-22,24-27,29-33,36,38-40H,6-16H2,1-5H3/t17-,19+,20-,21-,22+,24-,25-,26+,27+,29-,30-,31+,32-,33-,34+/m0/s1

> <INCHI_KEY>
QPROHGSYTDPALP-ODMHOEAOSA-N

> <FORMULA>
C34H55NO7

> <MOLECULAR_WEIGHT>
589.814

> <EXACT_MASS>
589.397853115

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.49135702021087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,10R,11S,14R)-14-[(1R)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-2,15-dimethyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-15-en-8-one

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.921950912666665

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.200320122031645

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212664419039939

> <JCHEM_PKA_STRONGEST_BASIC>
9.938534550327754

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000001

> <JCHEM_REFRACTIVITY>
160.4137

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,10R,11S,14R)-14-[(1R)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-2,15-dimethyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-15-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.851  -6.023   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.924  -4.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.293  -3.779   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.733  -4.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.697  -3.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.852  -1.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.544  -0.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.082  -0.372   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.774   1.004   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.927  -1.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.464  -1.571   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.309  -2.859   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.846  -2.771   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.691  -4.058   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.229  -3.970   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.074  -5.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.611  -5.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.456  -6.457   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.381  -6.633   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.226  -7.921   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.844  -6.721   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.151  -8.097   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.999  -5.434   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.461  -5.522   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.616  -4.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.079  -4.322   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.234  -3.035   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.541  -4.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.366  -2.241   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.070  -1.409   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.702  -2.114   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.628  -3.653   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.260  -4.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.187  -5.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.964  -3.526   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.595  -4.232   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.300  -3.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.373  -1.861   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.923  -1.028   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.742  -1.155   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       3.037  -1.988   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.406  -1.282   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10    5   28                                             
CONECT   28   27                                                            
CONECT   29    6    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₅NO₇

Average Mass

589.8140 Da

Monoisotopic Mass

589.39785 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@H](C)CN1C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC2=C1C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H55NO7/c1-17-6-9-27(35(5)15-17)19(3)21-7-8-22-23(18(21)2)13-25-24(22)14-28(37)26-12-20(10-11-34(25,26)4)41-33-32(40)31(39)30(38)29(16-36)42-33/h17,19-22,24-27,29-33,36,38-40H,6-16H2,1-5H3/t17-,19+,20-,21-,22+,24-,25-,26+,27+,29-,30-,31+,32-,33-,34+/m0/s1

InChI Key

QPROHGSYTDPALP-ODMHOEAOSA-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
Fritillaria sewerzowii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Piperidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Oxacycle
Polyol
Azacycle
Organoheterocyclic compound
Acetal
Primary alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	2.92	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	160.41 m³·mol⁻¹	ChemAxon
Polarizability	68.49 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	No	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

162986676

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one (NP0168111)

MOL for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

3D MOL for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

3D SDF for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

3D-SDF for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

PDB for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

3D PDB for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

SMILES for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

INCHI for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

Structure for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)

3D Structure for NP0168111 ((3s,4as,6ar,6bs,9r,11as,11br)-9-[(1r)-1-[(2r,5s)-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-3-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,4ah,6h,6ah,6bh,7h,8h,9h,11h,11ah-cyclohexa[a]fluoren-5-one)