NP-MRD: Showing NP-Card for 2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate (NP0055211)

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Record Information

Version

2.0

Created at

2022-04-28 01:20:13 UTC

Updated at

2022-04-28 01:20:13 UTC

NP-MRD ID

NP0055211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate

Description

2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate is found in Arabis amplexicaulis, Arabis hirsuta, Arabis nipponica and Arabis stelleri.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203202D          

 30 31  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 14 17  1  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  6  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    8.3647    1.6488    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    0.6587   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.4529   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    1.2051    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    1.0069    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.0124   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -0.1911    0.2390 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5508    1.0316    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -1.0452   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.1256   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -2.3082   -0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -2.4325    0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -3.8683    0.6212 S   0  0  2  0  0  6  0  0  0  0  0  0
   -3.7594   -3.8289   -0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -4.0621    2.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -5.1384   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    0.3846   -0.2542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    0.2999    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9290    1.6341    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    1.6841    0.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5888    1.0655    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    1.6994    2.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    1.0741   -0.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1444    1.9314   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    0.7450   -1.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5002    1.9012   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.2884   -1.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3302   -0.5818   -2.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -0.7537   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946   -0.5332   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074    2.6564   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1489    1.6149    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.4673   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444    1.9836    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    1.5910    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -0.7121    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    1.3940   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.6013   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -2.0249   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -4.8967   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -0.1784    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    2.7560    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -0.0206    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756    1.3148    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.0542    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    0.1249   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    2.4138   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    0.3355   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    2.7189   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.1908   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -1.4166   -2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -1.5310   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -1.1311   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 29  1  0
 29 30  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  1
 13 16  1  0
 13 14  2  0
 13 15  2  0
 30  3  1  0
 27 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 29 52  1  0
 30 53  1  0
  7 36  1  1
  8 37  1  0
  9 38  1  0
  9 39  1  0
 18 41  1  1
 20 42  1  1
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  1
 28 51  1  0
 16 40  1  0
M  END


  Mrv1652304282203202D          

 30 31  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 14 17  1  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  6  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0055211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@H](O)C\C(S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)=N\OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO11S2/c1-26-9-4-2-8(3-5-9)10(19)6-12(17-28-30(23,24)25)29-16-15(22)14(21)13(20)11(7-18)27-16/h2-5,10-11,13-16,18-22H,6-7H2,1H3,(H,23,24,25)/b17-12-/t10-,11+,13+,14+,15+,16+/m0/s1

> <INCHI_KEY>
IRKKMCNILIZYAG-FCPBAVFSSA-N

> <FORMULA>
C16H23NO11S2

> <MOLECULAR_WEIGHT>
469.48

> <EXACT_MASS>
469.071252913

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78580412268324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(Z)-[(3S)-3-hydroxy-3-(4-methoxyphenyl)-1-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-3.0260579486343864

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.441769298193435

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.617110199201183

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4639302598484364

> <JCHEM_POLAR_SURFACE_AREA>
195.56999999999996

> <JCHEM_REFRACTIVITY>
102.57270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-[(3S)-3-hydroxy-3-(4-methoxyphenyl)-1-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxysulfonic 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  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       4.001 -11.550   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       8.002  -9.240   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       7.232  -7.906   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.772 -10.574   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   19                                                            
CONECT   29    4                                                            
CONECT   30    3                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₃NO₁₁S₂

Average Mass

469.4800 Da

Monoisotopic Mass

469.07125 Da

IUPAC Name

{[(Z)-[(3S)-3-hydroxy-3-(4-methoxyphenyl)-1-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid

Traditional Name

[(Z)-[(3S)-3-hydroxy-3-(4-methoxyphenyl)-1-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@H](O)C\C(S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)=N\OS(O)(=O)=O

InChI Identifier

InChI=1S/C16H23NO11S2/c1-26-9-4-2-8(3-5-9)10(19)6-12(17-28-30(23,24)25)29-16-15(22)14(21)13(20)11(7-18)27-16/h2-5,10-11,13-16,18-22H,6-7H2,1H3,(H,23,24,25)/b17-12-/t10-,11+,13+,14+,15+,16+/m0/s1

InChI Key

IRKKMCNILIZYAG-FCPBAVFSSA-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
Arabis amplexicaulis	Plant	KNApSAcK
Arabis hirsuta	Plant	KNApSAcK
Arabis nipponica	Plant	KNApSAcK
Arabis stelleri	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	-1.4	ALOGPS
logP	-3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	195.57 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.57 m³·mol⁻¹	ChemAxon
Polarizability	42.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate (NP0055211)

MOL for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

3D MOL for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

3D SDF for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

3D-SDF for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

PDB for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

3D PDB for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

SMILES for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

INCHI for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

Structure for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)

3D Structure for NP0055211 (2-(4-Methoxyphenyl)-2-hydroxyethyl glucosinolate)