NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0282243)

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Record Information

Version

2.0

Created at

2022-09-09 09:00:01 UTC

Updated at

2022-09-09 09:00:02 UTC

NP-MRD ID

NP0282243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate

Description

2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211002D          

 50 56  0  0  0  0            999 V2000
    0.5287   -0.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5677    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5209    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 20  1  0  0  0  0
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  9 22  1  0  0  0  0
  5 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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  4 27  1  0  0  0  0
 23 27  1  0  0  0  0
  2 28  1  0  0  0  0
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 34 35  1  0  0  0  0
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 28 50  1  0  0  0  0
 44 50  1  0  0  0  0
M  END

     RDKit          3D

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 40 38  1  0
 38 39  1  0
 38 35  1  0
 44 31  1  0
 27  4  1  0
 22 13  1  0
 44 50  1  0
  7  5  1  0
 11 10  1  0
 37 80  1  0
 36 78  1  0
 36 79  1  0
 35 77  1  6
 33 76  1  1
 31 75  1  1
 29 73  1  0
 29 74  1  0
 28 72  1  1
 50 94  1  6
 49 92  1  0
 49 93  1  0
 48 91  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 44 87  1  6
  4 51  1  6
  5 52  1  6
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  1
 27 71  1  1
 26 70  1  0
 25 69  1  0
 11 57  1  6
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 15 59  1  1
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 17 62  1  0
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 42 85  1  1
 43 86  1  0
 40 83  1  6
 41 84  1  0
 38 81  1  6
 39 82  1  0
M  END


  Mrv1652309092211002D          

 50 56  0  0  0  0            999 V2000
    0.5287   -0.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -0.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    2.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    3.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    3.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    2.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180    5.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    5.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    3.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    4.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -3.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -4.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -5.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -4.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -5.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -3.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -5.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -7.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -5.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -3.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -4.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -4.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
  5 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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 23 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 28 50  1  0  0  0  0
 44 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2OCC(C3CC=C(CO)C23)C(=O)OC2C3OC3(CO)C3C2C=COC3OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O19/c32-5-10-1-2-11-13(8-44-27(16(10)11)48-29-22(40)20(38)18(36)14(6-33)45-29)26(42)47-24-12-3-4-43-28(17(12)31(9-35)25(24)50-31)49-30-23(41)21(39)19(37)15(7-34)46-30/h1,3-4,11-25,27-30,32-41H,2,5-9H2

> <INCHI_KEY>
DEVYTDREILRHST-UHFFFAOYSA-N

> <FORMULA>
C31H44O19

> <MOLECULAR_WEIGHT>
720.674

> <EXACT_MASS>
720.247679197

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.32477509148643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_LOGP>
-5.429672121999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.425126980892468

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905000619063689

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
296.51

> <JCHEM_REFRACTIVITY>
157.43040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0       0.987  -1.723   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.347  -2.493   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.681  -1.723   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.681  -0.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.926   0.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.433   0.402   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.463   1.547   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.987   3.011   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.481   3.332   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.005   4.796   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.036   5.941   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.542   5.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.572   6.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.079   6.445   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.555   4.980   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.096   8.229   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.127   9.374   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.590   8.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.114  10.014   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.560   7.405   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.053   7.725   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.451   2.187   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.911   2.187   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.750   3.719   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.657   4.345   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.596   1.867   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.435   0.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.347  -4.033   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.987  -4.803   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.987  -6.343   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.347  -7.113   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.347  -8.653   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.987  -9.423   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.321  -8.653   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.654  -9.423   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.988  -8.653   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.988  -7.113   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.654 -10.963   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.988 -11.733   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.321 -11.733   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.321 -13.273   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.987 -10.963   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.347 -11.733   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.681  -6.343   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.145  -6.819   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.621  -8.283   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.127  -8.603   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.050  -5.573   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.145  -4.327   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.681  -4.803   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9    5   23                                                  
CONECT   23   22   24   26   27                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26    4   23                                                  
CONECT   28    2   29   50                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31   45   50                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   28   44                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₁H₄₄O₁₉

Average Mass

720.6740 Da

Monoisotopic Mass

720.24768 Da

IUPAC Name

2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2OCC(C3CC=C(CO)C23)C(=O)OC2C3OC3(CO)C3C2C=COC3OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C31H44O19/c32-5-10-1-2-11-13(8-44-27(16(10)11)48-29-22(40)20(38)18(36)14(6-33)45-29)26(42)47-24-12-3-4-43-28(17(12)31(9-35)25(24)50-31)49-30-23(41)21(39)19(37)15(7-34)46-30/h1,3-4,11-25,27-30,32-41H,2,5-9H2

InChI Key

DEVYTDREILRHST-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Monoterpenoid
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	-5.4	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	296.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.43 m³·mol⁻¹	ChemAxon
Polarizability	70.32 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

163067424

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0282243)

MOL for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0282243 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)