NP-MRD: Showing NP-Card for 2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate (NP0164656)

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Record Information

Version

2.0

Created at

2022-09-02 23:35:05 UTC

Updated at

2022-09-02 23:35:05 UTC

NP-MRD ID

NP0164656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate

Description

2-[(4,5-Dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate 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-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate is found in Ornithogalum saundersiae. 2-[(4,5-Dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506532D          

 61 68  0  0  0  0            999 V2000
   -1.6138   -1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -2.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -0.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -0.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -3.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3179   -3.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6456   -2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -4.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5742   -4.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0586   -5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5826   -2.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
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 58 59  2  0  0  0  0
 53 59  1  0  0  0  0
 49 60  1  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

127134  0  0  0  0  0  0  0  0999 V2000
   -8.7492   -2.7679   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3667   -1.5528   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8701    0.2308    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9194    1.1499    1.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    1.4257    0.8367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8536    2.2887    0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1173    1.9826    2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0164656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C4CCC5(CO)C(CC6OC(O)C(C=C(C)C)C(C)C56)C4CC=C3C2)C(O)C(OC(=O)C2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O15/c1-21(2)16-29-22(3)34-32(58-42(29)55)18-31-28-11-8-25-17-27(12-14-45(25,5)30(28)13-15-46(31,34)20-48)57-44-40(37(52)36(51)33(19-47)59-44)61-43-38(53)39(35(50)23(4)56-43)60-41(54)24-6-9-26(49)10-7-24/h6-10,16,22-23,27-40,42-44,47-53,55H,11-15,17-20H2,1-5H3

> <INCHI_KEY>
ZXQSTHRMPJZGOM-UHFFFAOYSA-N

> <FORMULA>
C46H66O15

> <MOLECULAR_WEIGHT>
859.019

> <EXACT_MASS>
858.440171425

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
92.83773289869958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.9816012403333314

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.826894386869114

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492122268581864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7604916456985373

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
219.2938

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -3.012  -2.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.385  -3.649   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.853  -3.809   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.226  -5.215   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.306  -5.375   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.210  -4.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.583  -2.722   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.051  -2.562   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.487  -1.475   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.859  -0.069   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.018  -1.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.923  -0.388   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.454  -0.548   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.646  -3.041   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.742  -4.288   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.369  -5.694   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.901  -5.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.528  -7.261   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.060  -7.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.964  -6.174   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.592  -7.580   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.496  -6.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.123  -7.740   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.655  -7.900   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.559  -6.653   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.330  -7.986   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.561  -9.321   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.932  -5.247   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.075  -4.215   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.410  -4.984   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.874  -4.507   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.019  -5.537   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.484  -5.060   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.700  -7.044   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.845  -8.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.526  -9.580   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.672 -10.609   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.062 -10.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.236  -7.521   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.917  -9.027   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.091  -6.491   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.400  -5.087   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.773  -3.681   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.241  -3.521   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.337  -4.767   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.805  -4.608   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.130  -6.462   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.503  -7.868   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.662  -6.302   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.566  -7.548   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.939  -8.955   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.407  -9.115   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.843 -10.201   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.215 -11.608   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.120 -12.854   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.651 -12.695   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.555 -13.941   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.279 -11.288   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.374 -10.042   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.289  -4.895   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.821  -4.736   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   46                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   45                                             
CONECT   21   20                                                            
CONECT   22   20   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28   41                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   25   30                                                  
CONECT   42   28   22   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   20   46                                                  
CONECT   46   45   17                                                       
CONECT   47    4   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   60                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53                                                       
CONECT   60   49    2   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

View in JSmol

Synonyms

Value	Source
2-[(4,5-Dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0,.0,.0,]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoic acid	Generator
2-[(4,5-Dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₄₆H₆₆O₁₅

Average Mass

859.0190 Da

Monoisotopic Mass

858.44017 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C4CCC5(CO)C(CC6OC(O)C(C=C(C)C)C(C)C56)C4CC=C3C2)C(O)C(OC(=O)C2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C46H66O15/c1-21(2)16-29-22(3)34-32(58-42(29)55)18-31-28-11-8-25-17-27(12-14-45(25,5)30(28)13-15-46(31,34)20-48)57-44-40(37(52)36(51)33(19-47)59-44)61-43-38(53)39(35(50)23(4)56-43)60-41(54)24-6-9-26(49)10-7-24/h6-10,16,22-23,27-40,42-44,47-53,55H,11-15,17-20H2,1-5H3

InChI Key

ZXQSTHRMPJZGOM-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

Diterpene glycoside
Steroidal glycoside
23-hydroxysteroid
Diterpenoid
18-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
P-hydroxybenzoic acid alkyl ester
Disaccharide
P-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	1.09	ALOGPS
logP	2.98	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	219.29 m³·mol⁻¹	ChemAxon
Polarizability	92.84 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 2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate (NP0164656)

MOL for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

3D MOL for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

3D SDF for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

3D-SDF for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

PDB for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

3D PDB for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

SMILES for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

INCHI for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

Structure for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)

3D Structure for NP0164656 (2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-hydroxybenzoate)