NP-MRD: Showing NP-Card for 4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate (NP0240126)

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Record Information

Version

2.0

Created at

2022-09-06 23:51:49 UTC

Updated at

2022-09-06 23:51:49 UTC

NP-MRD ID

NP0240126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate

Description

4,5-Bis(acetyloxy)-2-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-6-methyloxan-3-yl acetate 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. 4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate is found in Moringa oleifera. 4,5-Bis(acetyloxy)-2-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-6-methyloxan-3-yl acetate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515312D          

 33 34  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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
   -0.0000   -4.9500    0.0000 C   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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   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
    0.7145   -2.8875    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.1434    1.2375    0.0000 S   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  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 21 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
  7 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
    7.6381   -2.3876    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -2.0138    2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294   -0.6343    2.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    0.3517    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354    1.9647    1.5890 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    0.0844    0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    1.0503   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    0.9954   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    0.1388   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    0.1368   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    0.9772   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    1.0242   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.2536   -1.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6053   -0.4098   -2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.4775   -1.9552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3044   -1.9599   -3.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -1.0995   -0.7301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4052   -1.8205   -0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -2.7207    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245   -3.4619    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -2.9090    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    0.4026   -0.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3738    0.7401    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6386    1.1929   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    1.5613    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047    1.2829   -1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    1.1331   -0.7159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8599    1.5480    0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    2.8621    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    3.1524    2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    3.7648    0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.8370   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    1.8519   -1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731   -3.2254    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008   -2.7840    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8654   -1.5646    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6878   -2.2545    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876    2.1507    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.0875   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394    0.8427   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -0.5440    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -0.5565    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -0.4409   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -2.3045   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -1.2559   -3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -2.0457   -3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -2.9186   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.3734    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270   -3.3797    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6801   -3.0571   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903   -4.5454    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.5607   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505    1.9375    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2635    2.3500    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9748    0.6686    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9483    4.0238    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    2.3099    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 29 31  2  0
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 32 33  2  0
 33  8  1  0
 27 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  5 39  1  0
  7 40  1  0
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  9 42  1  0
 10 43  1  0
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 20 50  1  0
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 22 53  1  6
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 27 57  1  6
 30 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 33 62  1  0
M  END


  Mrv1533004241515312D          

 33 34  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.1434    1.2375    0.0000 S   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  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(S)=NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO9S/c1-6-27-22(33)23-11-16-7-9-17(10-8-16)32-21-20(31-15(5)26)19(30-14(4)25)18(12(2)28-21)29-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,33)

> <INCHI_KEY>
WYFYRQBBNVSDHV-UHFFFAOYSA-N

> <FORMULA>
C22H29NO9S

> <MOLECULAR_WEIGHT>
483.53

> <EXACT_MASS>
483.156302692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.44137814518865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
2.992664541666666

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.539260309867545

> <JCHEM_PKA_STRONGEST_BASIC>
2.4863412976122055

> <JCHEM_POLAR_SURFACE_AREA>
118.95000000000002

> <JCHEM_REFRACTIVITY>
117.30110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   12   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   10   32                                                       
CONECT   32   31    7                                                       
CONECT   33    4                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
4,5-Bis(acetyloxy)-2-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-6-methyloxan-3-yl acetic acid	Generator
4,5-Bis(acetyloxy)-2-[4-({[ethoxy(sulphanyl)methylidene]amino}methyl)phenoxy]-6-methyloxan-3-yl acetate	Generator
4,5-Bis(acetyloxy)-2-[4-({[ethoxy(sulphanyl)methylidene]amino}methyl)phenoxy]-6-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₉NO₉S

Average Mass

483.5300 Da

Monoisotopic Mass

483.15630 Da

IUPAC Name

4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate

Traditional Name

4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CCOC(S)=NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1

InChI Identifier

InChI=1S/C22H29NO9S/c1-6-27-22(33)23-11-16-7-9-17(10-8-16)32-21-20(31-15(5)26)19(30-14(4)25)18(12(2)28-21)29-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,33)

InChI Key

WYFYRQBBNVSDHV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moringa oleifera	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
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Carboxylic acid ester
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
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	4.03	ALOGPS
logP	2.99	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.54	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	118.95 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	117.3 m³·mol⁻¹	ChemAxon
Polarizability	49.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate (NP0240126)

MOL for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

3D MOL for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

3D SDF for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

3D-SDF for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

PDB for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

3D PDB for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

SMILES for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

INCHI for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

Structure for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)

3D Structure for NP0240126 (4,5-bis(acetyloxy)-6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)