NP-MRD: Showing NP-Card for (2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid (NP0141882)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-01 20:17:56 UTC

Updated at

2022-09-01 20:17:57 UTC

NP-MRD ID

NP0141882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid

Description

Glyparvin A belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. (2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid is found in Glycosmis parva and Glycosmis trichanthera. Based on a literature review very few articles have been published on Glyparvin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012222172D          

 30 31  0  0  0  0            999 V2000
    1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -9.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365  -10.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009  -11.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858  -11.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503  -12.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298  -12.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352  -13.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996  -14.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845  -14.7574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695  -15.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520  -14.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171  -15.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -9.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -9.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 30  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.6336    1.3334    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    0.1415    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203   -0.8462   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.8601   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.2601   -0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    0.2773   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7811   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -0.7444   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.3603   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.3949   -2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -0.1714   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    0.5626   -0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    0.5068    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    1.2568    2.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -0.3497    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475   -0.4145    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9405   -1.4643    1.4308 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.4184   -0.7253    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163   -1.7035   -0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -2.8133    2.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4242   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.3693   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8317    0.0173    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4886    0.9471    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8545    0.4099    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662    0.8137    2.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9719   -0.6397    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3278    0.0027   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9451   -1.7318    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447   -1.0993    0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    1.8937   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    2.0474    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.0644    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -1.7130   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.9620   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.7925   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -1.6552   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -1.5730   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406    1.4501   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -0.1502   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -1.2300   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.0906   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.8346    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -0.9244   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    0.1768    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1469   -1.5281    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135   -0.0265    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -0.1447    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    2.3066   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    2.1948   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679    1.9242    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4662    0.6411   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4136   -0.7963   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2184    0.6462   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8844   -1.2546    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5240   -2.2769    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0642   -2.3805   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
  9 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 22  6  1  0
 30 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END


  Mrv1652309012222172D          

 30 31  0  0  0  0            999 V2000
    1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -9.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365  -10.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009  -11.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858  -11.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503  -12.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298  -12.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352  -13.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996  -14.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845  -14.7574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695  -15.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520  -14.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171  -15.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -9.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -9.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/COC1=CC=C(CCN=C(O)\C=C\S(C)(=O)=O)C=C1)C1=CC(=O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO6S/c1-16(19-15-20(24)22(2,3)29-19)10-13-28-18-7-5-17(6-8-18)9-12-23-21(25)11-14-30(4,26)27/h5-8,10-11,14-15H,9,12-13H2,1-4H3,(H,23,25)/b14-11+,16-10+

> <INCHI_KEY>
GIXCQHBTEXKBSX-VKFAFFLXSA-N

> <FORMULA>
C22H27NO6S

> <MOLECULAR_WEIGHT>
433.52

> <EXACT_MASS>
433.155908767

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32230058674819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-(4-{[(2E)-3-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
1.2436838342976562

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3653451912363064

> <JCHEM_PKA_STRONGEST_BASIC>
5.754183527010597

> <JCHEM_POLAR_SURFACE_AREA>
102.26

> <JCHEM_REFRACTIVITY>
118.37819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(4-{[(2E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0       1.873 -10.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.342 -10.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.285 -11.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.620 -13.198   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.006 -14.605   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.899 -15.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.431 -15.690   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.336 -16.936   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.710 -18.343   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.615 -19.589   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.988 -20.996   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.894 -22.242   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.267 -23.648   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.736 -23.809   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.172 -24.894   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.546 -26.301   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       4.451 -27.547   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       5.356 -28.793   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.697 -26.642   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.205 -28.452   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.178 -18.504   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.273 -17.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.044  -7.359   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.364  -5.786   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.303  -5.786   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.088  -7.835   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    9   22                                                       
CONECT   22   21    6                                                       
CONECT   23    2   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇NO₆S

Average Mass

433.5200 Da

Monoisotopic Mass

433.15591 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(=C/COC1=CC=C(CCN=C(O)\C=C\S(C)(=O)=O)C=C1)C1=CC(=O)C(C)(C)O1

InChI Identifier

InChI=1S/C22H27NO6S/c1-16(19-15-20(24)22(2,3)29-19)10-13-28-18-7-5-17(6-8-18)9-12-23-21(25)11-14-30(4,26)27/h5-8,10-11,14-15H,9,12-13H2,1-4H3,(H,23,25)/b14-11+,16-10+

InChI Key

GIXCQHBTEXKBSX-VKFAFFLXSA-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
Glycosmis parva	LOTUS Database	35616633
Glycosmis trichanthera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
3-furanone
Dihydrofuran
Acrylic acid or derivatives
Sulfone
Sulfonyl
Vinylogous ester
Secondary carboxylic acid amide
Carboxamide group
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Organic oxygen compound
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
logP	3.24	ALOGPS
logS	-5.1	ALOGPS

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

8916783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10741452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid (NP0141882)

MOL for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D MOL for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D SDF for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D-SDF for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

PDB for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D PDB for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

SMILES for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

INCHI for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

Structure for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D Structure for NP0141882 ((2e)-n-[2-(4-{[(2e)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-en-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)