NP-MRD: Showing NP-Card for 10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate (NP0245874)

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Record Information

Version

2.0

Created at

2022-09-07 07:07:05 UTC

Updated at

2022-09-07 07:07:05 UTC

NP-MRD ID

NP0245874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

Description

14-(Acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]Nonadecan-10-yl acetate belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. 10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate is found in Tacca chantrieri. 14-(Acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]Nonadecan-10-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520572D          

 54 61  0  0  0  0            999 V2000
    3.0145   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -3.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -2.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
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 29 46  1  0  0  0  0
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 53 54  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231520572D          

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 36 38  1  0  0  0  0
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 48 53  1  0  0  0  0
 24 53  1  0  0  0  0
 28 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1C(O)CC2C3C4OC4C4(O)CC5OC5C(OC(C)=O)C4(C)C3CC(OC(C)=O)C12C)C1CC(C)=C(COC2OC(CO)C(O)C(O)C2O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-33,35,39,42-45,47H,7-12H2,1-6H3

> <INCHI_KEY>
MAUWXIXDBHEPFC-UHFFFAOYSA-N

> <FORMULA>
C38H54O16

> <MOLECULAR_WEIGHT>
766.834

> <EXACT_MASS>
766.341185659

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.801106209247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.546389147666666

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941793690739406

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.168331606351536

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840201379640863

> <JCHEM_POLAR_SURFACE_AREA>
243.79999999999998

> <JCHEM_REFRACTIVITY>
179.9943

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       5.627  -7.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.947  -5.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.410  -5.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.554  -7.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.017  -7.058   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.337  -5.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.200  -5.575   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.880  -4.194   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.417  -4.092   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.273  -5.372   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.810  -5.270   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.666  -6.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.203  -6.449   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.490  -3.889   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.027  -3.787   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.634  -2.609   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.314  -1.227   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.097  -2.710   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.241  -1.430   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.193  -4.397   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.513  -3.015   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.730  -4.498   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.161  -8.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.803  -4.702   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.271  -3.257   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.789  -2.838   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.481  -2.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.761  -3.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.254  -2.782   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.672  -1.300   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.091   0.182   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.165  -0.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.239  -2.025   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.658  -0.544   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.732  -1.647   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.806  -2.751   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.880  -3.855   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.387  -4.233   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.894  -4.611   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.475  -6.093   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.549  -7.197   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.042  -6.819   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.131  -8.679   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.820  -3.507   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.402  -4.989   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.328  -3.886   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.909  -5.368   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.416  -5.746   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.997  -7.228   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.071  -8.331   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.652  -9.813   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.564  -7.953   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.342  -4.642   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.770  -6.072   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    6   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    3                                                       
CONECT   23    5                                                            
CONECT   24    2   25   53                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   53                                                  
CONECT   29   28   30   46                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   32                                                       
CONECT   32   31   30   33                                                  
CONECT   33   32   34   35   44                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   39                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   33   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   29   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   24   28   54                                             
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Value	Source
14-(Acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0,.0,.0,.0,]nonadecan-10-yl acetic acid	Generator
14-(Acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-10-yl acetic acid	Generator

Chemical Formula

C₃₈H₅₄O₁₆

Average Mass

766.8340 Da

Monoisotopic Mass

766.34119 Da

IUPAC Name

10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C1C(O)CC2C3C4OC4C4(O)CC5OC5C(OC(C)=O)C4(C)C3CC(OC(C)=O)C12C)C1CC(C)=C(COC2OC(CO)C(O)C(O)C2O)C(=O)O1

InChI Identifier

InChI=1S/C38H54O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-33,35,39,42-45,47H,7-12H2,1-6H3

InChI Key

MAUWXIXDBHEPFC-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
Tacca chantrieri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indole or derivatives
Dihydroindole
Indolizidine
Aralkylamine
Piperidine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Lactam
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.5	ALOGPS
logP	-1.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.99 m³·mol⁻¹	ChemAxon
Polarizability	78.8 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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 10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate (NP0245874)

MOL for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D MOL for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D SDF for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D-SDF for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

PDB for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D PDB for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

SMILES for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

INCHI for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

Structure for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D Structure for NP0245874 (10-(acetyloxy)-5,17-dihydroxy-11,15-dimethyl-16-{1-[4-methyl-6-oxo-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)