NP-MRD: Showing NP-Card for 8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one (NP0243766)

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Record Information

Version

2.0

Created at

2022-09-07 04:23:22 UTC

Updated at

2022-09-07 04:23:23 UTC

NP-MRD ID

NP0243766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one

Description

8,17,21-Trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicos-19-en-12-one belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one is found in Cucumis melo. 8,17,21-Trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicos-19-en-12-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121512162D          

 48 53  0  0  0  0            999 V2000
   -5.2529   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1522   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0496   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082   -2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -3.4791    0.0000 O   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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 19 39  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 46  1  0  0  0  0
  4 46  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    3.8893    0.5276   -4.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    0.0060   -3.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1329    1.6815   -2.1410 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7573    2.4025   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45100  1  0
 45101  1  0
M  END


  Mrv0541 04121512162D          

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  9 44  1  0  0  0  0
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  4 46  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)=CC1CC(C)(O)C2C(CC3(C)C4C(O)C=C5C(CC(OC6OC(CO)C(O)C(O)C6O)C(O)C5(C)C)C4(C)C(=O)CC23C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O12/c1-16(14-37)8-17-11-35(6,45)29-22(46-17)12-33(4)28-20(39)9-18-19(36(28,7)24(40)13-34(29,33)5)10-21(30(44)32(18,2)3)47-31-27(43)26(42)25(41)23(15-38)48-31/h8-9,17,19-23,25-31,37-39,41-45H,10-15H2,1-7H3

> <INCHI_KEY>
AFXPJFXBBQEMAB-UHFFFAOYSA-N

> <FORMULA>
C36H56O12

> <MOLECULAR_WEIGHT>
680.832

> <EXACT_MASS>
680.377177243

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.08824520678031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.9985912876666666

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.066065974078718

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192325698828835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7309628056561923

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
173.70710000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -9.805  -3.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.124  -4.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.979  -5.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.515  -5.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.196  -3.557   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.732  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.456  -1.721   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.519  -2.131   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.586  -4.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.905  -5.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.571  -6.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.428  -5.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.950  -6.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.896  -5.513   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268  -6.920   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.173  -8.166   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.263  -7.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.168  -5.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540  -4.427   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.444  -3.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.976  -3.340   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.880  -2.093   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.412  -2.253   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.039  -3.659   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.571  -3.819   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.199  -5.226   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.730  -5.385   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.475  -2.573   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.007  -2.732   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.848  -1.166   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.752   0.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.316  -1.006   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.689   0.400   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.603  -4.746   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.135  -4.906   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.699  -5.993   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.914  -6.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.593  -7.529   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.008  -4.267   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.913  -3.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.619  -2.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.285  -1.614   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.151  -2.701   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.055  -3.947   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.826  -2.614   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.370  -6.093   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.589  -4.988   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.908  -6.494   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   44                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   44                                             
CONECT   13   12                                                            
CONECT   14   12   15   39                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   21   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   19   14   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43    9   12   45                                             
CONECT   45   44                                                            
CONECT   46   10    4                                                       
CONECT   47    2   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₂

Average Mass

680.8320 Da

Monoisotopic Mass

680.37718 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CO)=CC1CC(C)(O)C2C(CC3(C)C4C(O)C=C5C(CC(OC6OC(CO)C(O)C(O)C6O)C(O)C5(C)C)C4(C)C(=O)CC23C)O1

InChI Identifier

InChI=1S/C36H56O12/c1-16(14-37)8-17-11-35(6,45)29-22(46-17)12-33(4)28-20(39)9-18-19(36(28,7)24(40)13-34(29,33)5)10-21(30(44)32(18,2)3)47-31-27(43)26(42)25(41)23(15-38)48-31/h8-9,17,19-23,25-31,37-39,41-45H,10-15H2,1-7H3

InChI Key

AFXPJFXBBQEMAB-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
Cucumis melo	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Diterpene glycoside
20-hydroxysteroid
Diterpenoid
Hydroxysteroid
3-hydroxy-delta-5-steroid
11-oxosteroid
Oxosteroid
3-hydroxysteroid
7-hydroxysteroid
Terpene glycoside
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
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	0.35	ALOGPS
logP	-1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	173.71 m³·mol⁻¹	ChemAxon
Polarizability	74.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

74932471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one (NP0243766)

MOL for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

3D MOL for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

3D SDF for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

3D-SDF for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

PDB for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

3D PDB for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

SMILES for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

INCHI for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

Structure for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)

3D Structure for NP0243766 (8,17,21-trihydroxy-6-(3-hydroxy-2-methylprop-1-en-1-yl)-2,8,10,13,18,18-hexamethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-12-one)