NP-MRD: Showing NP-Card for Periclymenosidic acid (NP0057515)

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Record Information

Version

1.0

Created at

2022-04-28 02:56:26 UTC

Updated at

2022-04-28 02:56:26 UTC

NP-MRD ID

NP0057515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Periclymenosidic acid

Description

(1S,4aR,6R,7R,7aS)-6-{[(2E)-3-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 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. Periclymenosidic acid is found in Lonicera caerulea. It was first documented in 2000 (PMID: 35476376). Based on a literature review a significant number of articles have been published on (1S,4aR,6R,7R,7aS)-6-{[(2E)-3-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid (PMID: 35477185) (PMID: 35477184) (PMID: 35477183) (PMID: 35477182).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204562D          

 50 54  0  0  1  0            999 V2000
   -5.5337   -1.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -2.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3587   -2.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7712   -2.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3587   -1.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -3.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8837    1.4455    0.0000 C   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  1  1  0  0  0
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 13 14  2  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 22 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 25 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  1  1  0  0  0
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 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 16 47  1  0  0  0  0
 47 48  2  0  0  0  0
 13 48  1  0  0  0  0
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 49 50  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
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 13 60  1  1
 33 75  1  6
 34 76  1  1
 35 77  1  0
 35 78  1  0
 35 79  1  0
 20 63  1  1
 22 64  1  1
 24 65  1  6
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  0
 29 71  1  1
 30 72  1  0
 31 73  1  1
 32 74  1  0
 18 62  1  0
 17 61  1  0
  4 54  1  0
M  END


  Mrv1652304282204562D          

 50 54  0  0  1  0            999 V2000
   -5.5337   -1.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -2.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3587   -2.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7712   -2.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3587   -1.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -3.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 22 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 42  1  6  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 16 47  1  0  0  0  0
 47 48  2  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@H]3[C@@H]([C@H]2C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O18/c1-12-17(8-14-15(29(42)43)11-45-30(22(12)14)50-32-28(41)26(39)24(37)20(10-34)49-32)46-21(35)6-4-13-3-5-16(18(7-13)44-2)47-31-27(40)25(38)23(36)19(9-33)48-31/h3-7,11-12,14,17,19-20,22-28,30-34,36-41H,8-10H2,1-2H3,(H,42,43)/b6-4+/t12-,14-,17+,19+,20+,22+,23+,24+,25-,26-,27+,28+,30-,31-,32-/m0/s1

> <INCHI_KEY>
QTZXVESWHBGRDB-MGHIWKHDSA-N

> <FORMULA>
C32H42O18

> <MOLECULAR_WEIGHT>
714.67

> <EXACT_MASS>
714.237114512

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.55363692949821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,6R,7R,7aS)-6-{[(2E)-3-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.9117868163333336

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.903385846260388

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.223858020311544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
162.86149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,6R,7R,7aS)-6-{[(2E)-3-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -10.330  -2.637   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.560  -3.970   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.330  -5.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.870  -5.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.640  -3.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.870  -2.637   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.640  -1.303   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -14.180  -3.970   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -12.640  -6.638   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.560  -6.638   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.330  -7.971   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -9.560  -1.303   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.020  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.250   0.031   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.940  -1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.320  -3.970   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.590  -5.153   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.258  -5.153   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.258   4.087   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.259   1.777   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.259   4.857   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.925   7.167   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.250  -2.637   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.020   1.365   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3   11                                                       
CONECT   11   10                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   22                                                       
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
CONECT   46   23                                                            
CONECT   47   16   48                                                       
CONECT   48   47   13                                                       
CONECT   49   14   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AR,6R,7R,7as)-6-{[(2E)-3-(3-methoxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₃₂H₄₂O₁₈

Average Mass

714.6700 Da

Monoisotopic Mass

714.23711 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\C(=O)O[C@@H]2C[C@@H]3[C@@H]([C@H]2C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3C(O)=O)=C1

InChI Identifier

InChI=1S/C32H42O18/c1-12-17(8-14-15(29(42)43)11-45-30(22(12)14)50-32-28(41)26(39)24(37)20(10-34)49-32)46-21(35)6-4-13-3-5-16(18(7-13)44-2)47-31-27(40)25(38)23(36)19(9-33)48-31/h3-7,11-12,14,17,19-20,22-28,30-34,36-41H,8-10H2,1-2H3,(H,42,43)/b6-4+/t12-,14-,17+,19+,20+,22+,23+,24+,25-,26-,27+,28+,30-,31-,32-/m0/s1

InChI Key

QTZXVESWHBGRDB-MGHIWKHDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lonicera caerulea	Plant	KNApSAcK

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
Phenolic glycoside
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	ALOGPS
logP	-1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	162.86 m³·mol⁻¹	ChemAxon
Polarizability	71.55 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

163016918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nagendra L, Boro H, Mannar V: Bacterial Infections in Diabetes. 2000. [PubMed:35476376 ]
Mungmunpuntipantip R, Wiwanitkit V: Antineutrophil cytoplasmic antibody, glomerulonephritis and inactivated SARS-CoV-2 vaccine: comment on the article by Garcia et al. ACR Open Rheumatol. 2022 Apr 27. doi: 10.1002/acr2.11438. [PubMed:35477185 ]
Zhang J, Bellocco R, Sandborgh-Englund G, Yu J, Sallberg Chen M, Ye W: Poor oral health and esophageal cancer risk: a nationwide cohort study. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694791. doi: 10.1158/1055-9965.EPI-22-0151. [PubMed:35477184 ]
Silva TCD, Santos WAD, Pinto SAG, Rocha PRD, Hurtado ECP, Bonamin LV: Phenotypic Changes in Mammary Adenocarcinoma (4T1) cells In Vitro after Treatment with Carcinosinum. Homeopathy. 2022 Apr 27. doi: 10.1055/s-0041-1740967. [PubMed:35477183 ]
Mukherjee S, Bandlamudi C, Hellmann MD, Kemel Y, Drill E, Rizvi H, Tkachuk K, Khurram A, Walsh MF, Zauderer MG, Mandelker D, Topka S, Zehir A, Srinivasan P, Esai Selvan M, Carlo MI, Cadoo KA, Latham A, Hamilton JG, Liu YL, Lipkin SM, Belhadj S, Bond GL, Gumus ZH, Klein RJ, Ladanyi M, Solit DB, Robson ME, Jones DR, Kris MG, Vijai J, Stadler ZK, Amos CI, Taylor BS, Berger MF, Rudin CM, Offit K: Germline Pathogenic Variants Impact Clinicopathology of Advanced Lung Cancer. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694787. doi: 10.1158/1055-9965.EPI-21-1287. [PubMed:35477182 ]

Showing NP-Card for Periclymenosidic acid (NP0057515)

MOL for NP0057515 (Periclymenosidic acid)

3D MOL for NP0057515 (Periclymenosidic acid)

3D SDF for NP0057515 (Periclymenosidic acid)

3D-SDF for NP0057515 (Periclymenosidic acid)

PDB for NP0057515 (Periclymenosidic acid)

3D PDB for NP0057515 (Periclymenosidic acid)

SMILES for NP0057515 (Periclymenosidic acid)

INCHI for NP0057515 (Periclymenosidic acid)

Structure for NP0057515 (Periclymenosidic acid)

3D Structure for NP0057515 (Periclymenosidic acid)