NP-MRD: Showing NP-Card for Parishin E (NP0140145)

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Record Information

Version

2.0

Created at

2022-06-29 20:48:06 UTC

Updated at

2022-06-29 20:48:06 UTC

NP-MRD ID

NP0140145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Parishin E

Description

PARISHIN E belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Parishin E is found in Gastrodia elata. Parishin E was first documented in 2019 (PMID: 30999716). Based on a literature review a small amount of articles have been published on PARISHIN E (PMID: 33350264) (PMID: 32495458) (PMID: 30720740) (PMID: 30717352).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222482D          

 32 33  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 24 31  1  1  0  0  0
 23 32  1  6  0  0  0
M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -7.9919   -2.8197   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -2.1742   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204   -1.7072   -2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115   -2.0177    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194   -1.1287    0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0805   -1.7076   -0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    0.2390   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588    1.1792   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    1.1046   -1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    2.1171    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    3.0294    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    2.4197   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    2.4512   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.8753   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.2413   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    0.6882   -0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -0.0046    0.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4565    0.6885    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -0.2100    0.7529 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4871    0.4777    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    1.1728    2.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -0.9936   -0.4185 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7455   -2.0293    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.5436   -1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8199   -0.9592   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -1.3813   -0.5563 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3326   -2.3313    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    1.1961    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.7803    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246   -1.1525    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -1.6760    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395   -0.6151    2.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5253   -1.2222   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -1.5366    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7086   -3.0034    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -2.7022   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264    0.6196    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    0.2128   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.6651    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    3.7879   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    2.9413   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.9466   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -0.1198    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -0.8903    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    1.1412    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.2919    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    0.5078    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -0.2866   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434   -1.7032    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -2.6380   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.2817   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -1.6182   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -3.2090    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.7098    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    1.7046    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -0.6461    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  5  1  0
  5  6  1  6
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  5 30  1  0
 30 32  1  0
 30 31  2  0
 12 29  1  0
 29 28  2  0
 17 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 19  1  0
 28 15  1  0
 21 47  1  0
 20 45  1  0
 20 46  1  0
 19 44  1  1
 17 43  1  1
 14 42  1  0
 13 41  1  0
 11 39  1  0
 11 40  1  0
  7 37  1  0
  7 38  1  0
  6 36  1  0
  4 34  1  0
  4 35  1  0
  3 33  1  0
 32 56  1  0
 29 55  1  0
 28 54  1  0
 26 52  1  6
 27 53  1  0
 24 50  1  6
 25 51  1  0
 22 48  1  6
 23 49  1  0
M  END


  Mrv1652306292222482D          

 32 33  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 24 31  1  1  0  0  0
 23 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(COC(=O)CC(O)(CC(O)=O)C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1

> <INCHI_KEY>
XAIUTKHLNZBMEG-HUNOYVTQSA-N

> <FORMULA>
C19H24O13

> <MOLECULAR_WEIGHT>
460.388

> <EXACT_MASS>
460.121690833

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.848228455553375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-{2-oxo-2-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}butanedioic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-2.023953693666667

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0509261452448655

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2218579176385003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
99.13089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-{2-oxo-2-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.541   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.311   5.184   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.311   2.516   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.461   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17   20                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   12                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₁₃

Average Mass

460.3880 Da

Monoisotopic Mass

460.12169 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(COC(=O)CC(O)(CC(O)=O)C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1

InChI Key

XAIUTKHLNZBMEG-HUNOYVTQSA-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
Gastrodia elata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Benzyloxycarbonyl
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Fatty acid ester
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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

57486819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91973797

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jun-Chao DU, Xiang-Lan PU, Kai-Lei F, Yan-Juan Z, Yu-Jing Z, Xie-He W, Sheng-Jun C, Song LI, Yun-Tian Z, Ke-Ji C, Jun P, Yun-Ming XU: [Quality evaluation of Gastrodiae Rhizoma standard decoction based on UPLC fingerprint and quantitative analysis multi-components method]. Zhongguo Zhong Yao Za Zhi. 2020 Oct;45(20):4909-4917. doi: 10.19540/j.cnki.cjcmm.20200622.303. [PubMed:33350264 ]
Liu M, Zhao L, Han L, Li H, Shi Y, Cui J, Wang C, Xu L, Zhong L: Discovery and identification of proangiogenic chemical markers from Gastrodiae Rhizoma based on zebrafish model and metabolomics approach. Phytochem Anal. 2020 Nov;31(6):835-845. doi: 10.1002/pca.2949. Epub 2020 Jun 3. [PubMed:32495458 ]
Li Y, Zhang Y, Zhang Z, Hu Y, Cui X, Xiong Y: Quality Evaluation of Gastrodia Elata Tubers Based on HPLC Fingerprint Analyses and Quantitative Analysis of Multi-Components by Single Marker. Molecules. 2019 Apr 17;24(8):1521. doi: 10.3390/molecules24081521. [PubMed:30999716 ]
Kim DW, Lee WJ, Asmelash Gebru Y, Choi HS, Yeo SH, Jeong YJ, Kim S, Kim YH, Kim MK: Comparison of Bioactive Compounds and Antioxidant Activities of Maclura tricuspidata Fruit Extracts at Different Maturity Stages. Molecules. 2019 Feb 4;24(3):567. doi: 10.3390/molecules24030567. [PubMed:30720740 ]
Hu M, Yan H, Fu Y, Jiang Y, Yao W, Yu S, Zhang L, Wu Q, Ding A, Shan M: Optimal Extraction Study of Gastrodin-Type Components from Gastrodia Elata Tubers by Response Surface Design with Integrated Phytochemical and Bioactivity Evaluation. Molecules. 2019 Feb 2;24(3):547. doi: 10.3390/molecules24030547. [PubMed:30717352 ]

Showing NP-Card for Parishin E (NP0140145)

MOL for NP0140145 (Parishin E)

3D MOL for NP0140145 (Parishin E)

3D SDF for NP0140145 (Parishin E)

3D-SDF for NP0140145 (Parishin E)

PDB for NP0140145 (Parishin E)

3D PDB for NP0140145 (Parishin E)

SMILES for NP0140145 (Parishin E)

INCHI for NP0140145 (Parishin E)

Structure for NP0140145 (Parishin E)

3D Structure for NP0140145 (Parishin E)