NP-MRD: Showing NP-Card for {2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone (NP0187032)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 03:04:17 UTC

Updated at

2022-09-04 03:04:17 UTC

NP-MRD ID

NP0187032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone

Description

[4-Methoxy-3,5-dimethyl-2-(propan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl](methylsulfanyl)methanone 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. Based on a literature review very few articles have been published on [4-methoxy-3,5-dimethyl-2-(propan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl](methylsulfanyl)methanone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205042D          

 28 29  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
    0.0000   -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
    0.0000   -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
    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 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   -0.4125    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
    3.5724   -1.2375    0.0000 O   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
    3.5724   -2.8875    0.0000 O   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
   -0.7145   -2.8875    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
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -2.1434   -2.8875    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   -3.7125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -2.1853    4.0742   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    2.8779   -1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.6693   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.1513   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    1.8647   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -0.0472   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.5638   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -0.3328   -0.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9253    0.4964   -1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    0.9931   -0.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4058    2.2425    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.0012    0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6498    0.2140    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.4051    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0071   -1.4940   -1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.6514   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6523   -2.5302   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.7240   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.0098    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -2.0348    1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -3.5394   -0.3519 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -4.9732    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -0.1851    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -0.9985    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776   -0.8111    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -0.6960    2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    1.0030   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201    1.6412   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563    4.0171    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    4.8456   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    4.4264   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    2.6752   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    2.3454   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.1711   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    0.2025    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    1.2699   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    2.9973   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    1.9238    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    2.6796    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    0.1292    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.0289    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -2.0957    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -0.6484   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -2.1065    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -2.6703   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -5.6655    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -4.6033    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -5.5352    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -2.0801    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    0.0409    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485   -1.6934    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2566   -0.9809    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -0.0387    3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -1.6078    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.0761    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    2.6303   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203    1.1577   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    2.0308    1.0082 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  2  0
 27 28  1  0
 27  3  1  0
 16  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  1
 10 36  1  6
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  1
 13 41  1  0
 14 42  1  1
 15 43  1  0
 16 44  1  1
 17 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END


  Mrv1652309042205042D          

 28 29  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
    0.0000   -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
    0.0000   -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
    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 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   -0.4125    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
    3.5724   -1.2375    0.0000 O   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
    3.5724   -2.8875    0.0000 O   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
   -0.7145   -2.8875    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
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -2.1434   -2.8875    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   -3.7125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(OC2OC(C)C(O)C(O)C2O)=C(C(=O)SC)C(C(C)C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O7S/c1-8(2)12-9(3)17(25-6)10(4)18(13(12)19(24)28-7)27-20-16(23)15(22)14(21)11(5)26-20/h8,11,14-16,20-23H,1-7H3

> <INCHI_KEY>
CMVHZNYTKJFYLM-UHFFFAOYSA-N

> <FORMULA>
C20H30O7S

> <MOLECULAR_WEIGHT>
414.51

> <EXACT_MASS>
414.17122448

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46163051085112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-methoxy-3,5-dimethyl-2-(propan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl](methylsulfanyl)methanone

> <JCHEM_LOGP>
3.3208095023333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268656314712004

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.213575024271806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003653885244

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
107.69699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -2.667  -7.700   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
[4-Methoxy-3,5-dimethyl-2-(propan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl](methylsulphanyl)methanone	Generator

Chemical Formula

C₂₀H₃₀O₇S

Average Mass

414.5100 Da

Monoisotopic Mass

414.17122 Da

IUPAC Name

[4-methoxy-3,5-dimethyl-2-(propan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl](methylsulfanyl)methanone

Traditional Name

{2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(OC2OC(C)C(O)C(O)C2O)=C(C(=O)SC)C(C(C)C)=C1C

InChI Identifier

InChI=1S/C20H30O7S/c1-8(2)12-9(3)17(25-6)10(4)18(13(12)19(24)28-7)27-20-16(23)15(22)14(21)11(5)26-20/h8,11,14-16,20-23H,1-7H3

InChI Key

CMVHZNYTKJFYLM-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

Not Available

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
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Thiobenzoic acid or derivatives
Phenylpropane
Cumene
Benzoic acid or derivatives
Phenoxy compound
M-xylene
Xylene
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Alcohol
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	3.32	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.7 m³·mol⁻¹	ChemAxon
Polarizability	43.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162921296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone (NP0187032)

MOL for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

3D MOL for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

3D SDF for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

3D-SDF for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

PDB for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

3D PDB for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

SMILES for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

INCHI for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

Structure for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)

3D Structure for NP0187032 ({2-isopropyl-4-methoxy-3,5-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}(methylsulfanyl)methanone)