NP-MRD: Showing NP-Card for methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0320025)

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Record Information

Version

2.0

Created at

2022-09-11 21:22:21 UTC

Updated at

2022-09-11 21:22:21 UTC

NP-MRD ID

NP0320025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate

Description

Methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,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. methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate is found in Gardenia jasminoides. Methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523292D          

 49 53  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  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
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 24 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 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
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
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   -9.9164    0.4334   -0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180    1.3651    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6174    2.5166    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904    1.0200    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024    1.8849    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    1.4924    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.4073    1.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2985   -0.5338   -2.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5296    0.0239   -1.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4431    1.2276   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056    0.8421   -1.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314   -0.0581   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096   -0.6327   -3.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429   -0.3630   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931    0.2274   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4571   -0.0122    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 88  1  0
 47 86  1  0
 45 83  1  0
 45 84  1  0
 46 85  1  0
M  END


  Mrv1533004161523292D          

 49 53  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  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
 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  2  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 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
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(OC2OC(COC3OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)C2C1CC=C2CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O17/c1-43-29(42)18-11-45-30(22-15(10-33)5-8-17(18)22)49-32-28(41)26(39)24(37)20(48-32)13-46-31-27(40)25(38)23(36)19(47-31)12-44-21(35)9-4-14-2-6-16(34)7-3-14/h2-7,9,11,17,19-20,22-28,30-34,36-41H,8,10,12-13H2,1H3

> <INCHI_KEY>
QIWWLKDHHMGRQL-UHFFFAOYSA-N

> <FORMULA>
C32H40O17

> <MOLECULAR_WEIGHT>
696.655

> <EXACT_MASS>
696.226549828

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.32986948148246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.2552415546666682

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.91025491789545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397306298568104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7354216333590458

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
162.46850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-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       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.789  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.789   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.123   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.123   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.456   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.456   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.123   6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.790   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.790   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.124   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.124  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.457  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.791  10.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.125  11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.791   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.457   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.456   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.790   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.456  -0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.790  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.123  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.788  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   17   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   15   36                                                  
CONECT   36   35                                                            
CONECT   37   12   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   10   42                                                  
CONECT   42   41                                                            
CONECT   43    8   44   47                                                  
CONECT   44   43    5   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₇

Average Mass

696.6550 Da

Monoisotopic Mass

696.22655 Da

IUPAC Name

methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(COC3OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)C2C1CC=C2CO

InChI Identifier

InChI=1S/C32H40O17/c1-43-29(42)18-11-45-30(22-15(10-33)5-8-17(18)22)49-32-28(41)26(39)24(37)20(48-32)13-46-31-27(40)25(38)23(36)19(47-31)12-44-21(35)9-4-14-2-6-16(34)7-3-14/h2-7,9,11,17,19-20,22-28,30-34,36-41H,8,10,12-13H2,1H3

InChI Key

QIWWLKDHHMGRQL-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
Gardenia jasminoides	LOTUS Database	35616633

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
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Iridoid-skeleton
Monoterpenoid
Aromatic monoterpenoid
Bicyclic monoterpenoid
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Oxane
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	-0.32	ALOGPS
logP	-1.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	162.47 m³·mol⁻¹	ChemAxon
Polarizability	68.33 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 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0320025)

MOL for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0320025 (methyl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)