NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate (NP0229791)

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Record Information

Version

2.0

Created at

2022-09-06 10:00:15 UTC

Updated at

2022-09-06 10:00:15 UTC

NP-MRD ID

NP0229791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate

Description

(3,4,5-Trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate belongs to the class of organic compounds known as steroidal glycosides. (3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate is found in Ornithogalum thyrsoides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton (3,4,5-trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507102D          

 67 73  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 10  2  0  0  0  0
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  5 13  1  0  0  0  0
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M  END

     RDKit          3D

145151  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161507102D          

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> <DATABASE_ID>
NP0229791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)OCC1OC(OC2CC(O)CC3CCC4C5CC(OC6OC(CO)C(O)C(O)C6O)C(C(C)C(O)CCC(C)C)C5(C)CCC4C23C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H78O18/c1-22(2)9-12-30(52)23(3)37-31(64-46-42(57)40(55)38(53)34(20-50)65-46)19-29-27-11-10-25-17-26(51)18-36(49(25,5)28(27)13-14-48(29,37)4)67-47-43(58)41(56)39(54)35(66-47)21-63-45(59)24-15-32(60-6)44(62-8)33(16-24)61-7/h15-16,22-23,25-31,34-43,46-47,50-58H,9-14,17-21H2,1-8H3

> <INCHI_KEY>
CJAONFHPXWHKGS-UHFFFAOYSA-N

> <FORMULA>
C49H78O18

> <MOLECULAR_WEIGHT>
955.145

> <EXACT_MASS>
954.518815672

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
103.9986171961228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.0779486053333356

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431605992371473

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909924263239

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8227679075091068

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
238.46160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.961  15.663   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.968  14.485   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.492  13.037   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.499  11.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.022  10.411   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.538  10.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.531  11.317   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.047  11.046   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.040  12.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.008  12.766   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.000  13.943   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.516  13.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.029   9.234   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.513   9.505   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.553   7.786   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.560   6.608   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.083   5.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.090   3.982   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.614   2.534   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.621   1.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.144  -0.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.660  -0.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.183  -1.811   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.699  -2.082   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.191  -2.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.675  -2.717   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.682  -3.895   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.834  -3.624   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.357  -2.175   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.365  -0.998   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.888   0.451   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.404   0.722   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.396  -0.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.068   0.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.873  -1.904   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.089  -2.849   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.364  -1.985   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.812  -2.508   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.083  -4.024   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.532  -4.547   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.803  -6.063   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.251  -6.587   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.428  -5.594   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.625  -7.056   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.896  -8.572   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.177  -6.533   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.000  -7.526   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.906  -5.017   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.457  -4.494   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.936  -0.506   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.881   0.710   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.301   2.137   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.406   0.499   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.987  -0.927   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.352   1.715   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.877   1.505   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.822   2.720   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.242   4.147   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.348   2.510   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.151  -1.269   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.628   0.179   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.130   2.263   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.653   0.815   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.122   3.440   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.638   3.169   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.599   4.889   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.592   6.066   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   66                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   62                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   60                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   60                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   60                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   50                                             
CONECT   34   33                                                            
CONECT   35   33   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   37   33   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   30   21   26   61                                             
CONECT   61   60                                                            
CONECT   62   19   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   17   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5-Trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoic acid	Generator
(3,4,5-Trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoic acid	Generator

Chemical Formula

C₄₉H₇₈O₁₈

Average Mass

955.1450 Da

Monoisotopic Mass

954.51882 Da

IUPAC Name

(3,4,5-trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)OCC1OC(OC2CC(O)CC3CCC4C5CC(OC6OC(CO)C(O)C(O)C6O)C(C(C)C(O)CCC(C)C)C5(C)CCC4C23C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C49H78O18/c1-22(2)9-12-30(52)23(3)37-31(64-46-42(57)40(55)38(53)34(20-50)65-46)19-29-27-11-10-25-17-26(51)18-36(49(25,5)28(27)13-14-48(29,37)4)67-47-43(58)41(56)39(54)35(66-47)21-63-45(59)24-15-32(60-6)44(62-8)33(16-24)61-7/h15-16,22-23,25-31,34-43,46-47,50-58H,9-14,17-21H2,1-8H3

InChI Key

CJAONFHPXWHKGS-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
Ornithogalum thyrsoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol-skeleton
Cholesterol
Steroidal glycoside
Cholestane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Hydrolyzable tannin
22-hydroxysteroid
Bile acid, alcohol, or derivatives
Diterpenoid
3-hydroxysteroid
Hydroxysteroid
Tannin
Terpene glycoside
Gallic acid or derivatives
Glycosyl compound
M-methoxybenzoic acid or derivatives
O-glycosyl compound
P-methoxybenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Anisole
Phenol ether
Benzoyl
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
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	1.55	ALOGPS
logP	2.08	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	238.46 m³·mol⁻¹	ChemAxon
Polarizability	104 Å³	ChemAxon
Number of Rings	7	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

72982527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate (NP0229791)

MOL for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

3D MOL for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

3D SDF for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

3D-SDF for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

PDB for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

3D PDB for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

SMILES for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

INCHI for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

Structure for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)

3D Structure for NP0229791 ((3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate)