NP-MRD: Showing NP-Card for methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate (NP0226572)

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Record Information

Version

2.0

Created at

2022-09-06 05:39:36 UTC

Updated at

2022-09-06 05:39:36 UTC

NP-MRD ID

NP0226572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate

Description

Methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]Dodec-3-ene-3-carboxylate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate is found in Tinospora crispa. Methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]Dodec-3-ene-3-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505592D          

 44 48  0  0  0  0            999 V2000
    3.5866   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -1.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -2.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -2.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -1.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    2.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0574    3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    3.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    3.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2077   -2.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5679   -0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -0.4464    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

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    6.5554   -1.5942    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0340    0.3213   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 80  1  1
 36 81  1  0
M  END


  Mrv1533004161505592D          

 44 48  0  0  0  0            999 V2000
    3.5866   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -1.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -2.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -2.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -1.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    2.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    3.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    3.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    4.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -0.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -2.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -4.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -3.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -1.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -0.4464    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 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  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(OC)C(O)(C(CC2(C)C3CC(OC3=O)C3(C)C2CCC=C3C(=O)OC)OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O15/c1-27(13-9-16(42-23(13)36)28(2)12(22(35)38-3)7-6-8-15(27)28)10-17(29(37)21(34)25(39-4)44-26(29)40-5)43-24-20(33)19(32)18(31)14(11-30)41-24/h7,13-21,24-26,30-34,37H,6,8-11H2,1-5H3

> <INCHI_KEY>
XHMGAAVQKICAHK-UHFFFAOYSA-N

> <FORMULA>
C29H44O15

> <MOLECULAR_WEIGHT>
632.656

> <EXACT_MASS>
632.268020717

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.33448303180931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-1.038035904666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.156342156350942

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.055170711363075

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835548066237

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
144.81440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate

> <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       6.695  -1.844   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.104  -3.266   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.577  -3.465   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.841  -4.818   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.327  -4.536   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.209  -5.595   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.567  -7.093   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.128  -3.009   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.630  -3.367   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.615  -1.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.616  -0.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   1.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.802   0.243   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.634   1.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.466   3.018   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.482   4.505   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.937   4.001   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.450   2.548   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.980   2.380   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.180   3.682   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.234   5.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.012   2.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.398   1.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.639   2.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.471   3.974   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.061   4.594   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.107   6.124   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.517   6.744   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.134   7.035   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.966   8.566   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.101  -1.274   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.900  -2.444   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.388  -3.896   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.389  -5.066   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.877  -6.519   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.878  -7.689   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.903  -4.784   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.904  -5.954   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.416  -3.332   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.929  -3.050   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.414  -2.162   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.927  -0.710   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.518  -2.347   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.800  -0.833   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10   43                                             
CONECT    9    8                                                            
CONECT   10    8   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   10   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43    8    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
Methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0,]dodec-3-ene-3-carboxylic acid	Generator
Methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylic acid	Generator

Chemical Formula

C₂₉H₄₄O₁₅

Average Mass

632.6560 Da

Monoisotopic Mass

632.26802 Da

IUPAC Name

methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate

Traditional Name

methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC1OC(OC)C(O)(C(CC2(C)C3CC(OC3=O)C3(C)C2CCC=C3C(=O)OC)OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C29H44O15/c1-27(13-9-16(42-23(13)36)28(2)12(22(35)38-3)7-6-8-15(27)28)10-17(29(37)21(34)25(39-4)44-26(29)40-5)43-24-20(33)19(32)18(31)14(11-30)41-24/h7,13-21,24-26,30-34,37H,6,8-11H2,1-5H3

InChI Key

XHMGAAVQKICAHK-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
Tinospora crispa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
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	0.24	ALOGPS
logP	-1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.81 m³·mol⁻¹	ChemAxon
Polarizability	63.33 Å³	ChemAxon
Number of Rings	5	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 methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate (NP0226572)

MOL for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

3D MOL for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

3D SDF for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

3D-SDF for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

PDB for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

3D PDB for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

SMILES for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

INCHI for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

Structure for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)

3D Structure for NP0226572 (methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0²,⁷]dodec-3-ene-3-carboxylate)