NP-MRD: Showing NP-Card for 2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate (NP0282350)

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Record Information

Version

2.0

Created at

2022-09-09 09:08:44 UTC

Updated at

2022-09-09 09:08:45 UTC

NP-MRD ID

NP0282350

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate

Description

2-{[3-(Acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate 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. 2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate is found in Ornithogalum saundersiae. 2-{[3-(Acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517342D          

 64 70  0  0  0  0            999 V2000
    8.6605    2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    3.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7809    3.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5195    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    3.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    3.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
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M  END

     RDKit          3D

134140  0  0  0  0  0  0  0  0999 V2000
    9.3798    5.1163    2.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    4.4778    1.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0848   -2.3129    1.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151517342D          

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M  END
> <DATABASE_ID>
NP0282350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(=O)OC1C(O)C(O)COC1OC1C(O)COC(OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2(O)C(C)C(=O)CCC(C)C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H70O16/c1-24(2)9-13-33(51)25(3)48(56)38(21-32-30-12-11-28-20-29(50)15-17-46(28,5)31(30)16-18-47(32,48)6)62-45-42(61-26(4)49)40(35(53)23-60-45)64-44-41(39(54)34(52)22-59-44)63-43(55)27-10-14-36(57-7)37(19-27)58-8/h10-11,14,19,24-25,29-32,34-35,38-42,44-45,50,52-54,56H,9,12-13,15-18,20-23H2,1-8H3

> <INCHI_KEY>
KQJXNSWVFJLYMH-UHFFFAOYSA-N

> <FORMULA>
C48H70O16

> <MOLECULAR_WEIGHT>
903.072

> <EXACT_MASS>
902.466386174

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
98.21310765014843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.451423895666668

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077716272553666

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55889511072693

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3962869558580548

> <JCHEM_POLAR_SURFACE_AREA>
226.19999999999996

> <JCHEM_REFRACTIVITY>
228.82090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      16.166   4.251   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.989   3.258   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.541   3.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.363   2.789   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.915   3.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.644   4.828   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.821   5.821   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.270   5.297   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.447   6.290   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.895   5.767   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.195   5.351   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.924   6.867   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.018   4.358   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.570   4.882   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.299   6.397   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.476   7.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.850   6.921   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.579   8.437   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.673   5.928   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.944   4.412   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.392   3.889   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.664   2.373   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.486   1.380   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.038   1.903   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.767   3.419   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.860   0.911   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.132  -0.605   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.501  -6.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.307  -5.242   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.112  -6.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.692  -7.365   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.338  -7.702   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.143  -9.230   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.369 -10.162   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.789  -9.567   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.174 -11.690   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.757  -0.136   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.206  -0.659   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.383   0.334   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.831  -0.190   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.112   1.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   60                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   60                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   36   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   33   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   32   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   30   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   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   28   23   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Value	Source
2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoic acid	Generator
2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₄₈H₇₀O₁₆

Average Mass

903.0720 Da

Monoisotopic Mass

902.46639 Da

IUPAC Name

2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(=O)OC1C(O)C(O)COC1OC1C(O)COC(OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2(O)C(C)C(=O)CCC(C)C)C1OC(C)=O

InChI Identifier

InChI=1S/C48H70O16/c1-24(2)9-13-33(51)25(3)48(56)38(21-32-30-12-11-28-20-29(50)15-17-46(28,5)31(30)16-18-47(32,48)6)62-45-42(61-26(4)49)40(35(53)23-60-45)64-44-41(39(54)34(52)22-59-44)63-43(55)27-10-14-36(57-7)37(19-27)58-8/h10-11,14,19,24-25,29-32,34-35,38-42,44-45,50,52-54,56H,9,12-13,15-18,20-23H2,1-8H3

InChI Key

KQJXNSWVFJLYMH-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 saundersiae	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

Cholesterol-skeleton
Cholesterol
Steroidal glycoside
Cholestane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-oxosteroid
21-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Delta-5-steroid
P-methoxybenzoic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
M-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Benzoyl
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
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	3.36	ALOGPS
logP	4.45	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	226.2 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	228.82 m³·mol⁻¹	ChemAxon
Polarizability	98.21 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

85043623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate (NP0282350)

MOL for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

3D MOL for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

3D SDF for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

PDB for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

3D PDB for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

SMILES for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

INCHI for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

Structure for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)

3D Structure for NP0282350 (2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3,4-dimethoxybenzoate)