NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate (NP0154434)

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Record Information

Version

2.0

Created at

2022-09-02 11:14:26 UTC

Updated at

2022-09-02 11:14:26 UTC

NP-MRD ID

NP0154434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate

Description

3-[[3-O-(3-O-Angeloyl-beta-D-fucopyranosyl)-4-O-angeloyl-beta-D-fucopyranosyl]oxy]carvacrol belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate is found in Melampodium divaricatum. Based on a literature review very few articles have been published on 3-[[3-O-(3-O-Angeloyl-beta-D-fucopyranosyl)-4-O-angeloyl-beta-D-fucopyranosyl]oxy]carvacrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213142D          

 44 46  0  0  1  0            999 V2000
    2.8579   -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
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M  END

     RDKit          3D

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M  END


  Mrv1652309022213142D          

 44 46  0  0  1  0            999 V2000
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    0.7145   -1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  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   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    0.0000   -4.9500    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  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
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  1  0  0  0
 14 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0154434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@@H](C)O[C@@H](OC2=C(C=CC(C)=C2O)C(C)C)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)C(\C)=C/C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O12/c1-10-15(5)29(37)41-25-19(9)40-32(43-26-20(14(3)4)13-12-17(7)21(26)33)24(36)28(25)44-31-23(35)27(22(34)18(8)39-31)42-30(38)16(6)11-2/h10-14,18-19,22-25,27-28,31-36H,1-9H3/b15-10-,16-11-/t18-,19-,22+,23-,24-,25+,27+,28-,31+,32+/m1/s1

> <INCHI_KEY>
PBHZEXVFACTVIQ-AAUVCIKWSA-N

> <FORMULA>
C32H46O12

> <MOLECULAR_WEIGHT>
622.708

> <EXACT_MASS>
622.298926921

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.37092933653089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.605336376333332

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.009810616068483

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.2849976913518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272453532954207

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
158.38170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   16   42                                                  
CONECT   42   41                                                            
CONECT   43   14    8   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
3-[[3-O-(3-O-Angeloyl-b-D-fucopyranosyl)-4-O-angeloyl-b-D-fucopyranosyl]oxy]carvacrol	Generator
3-[[3-O-(3-O-Angeloyl-β-D-fucopyranosyl)-4-O-angeloyl-β-D-fucopyranosyl]oxy]carvacrol	Generator

Chemical Formula

C₃₂H₄₆O₁₂

Average Mass

622.7080 Da

Monoisotopic Mass

622.29893 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-6-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2Z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@@H](C)O[C@@H](OC2=C(C=CC(C)=C2O)C(C)C)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)C(\C)=C/C)[C@H]1O

InChI Identifier

InChI=1S/C32H46O12/c1-10-15(5)29(37)41-25-19(9)40-32(43-26-20(14(3)4)13-12-17(7)21(26)33)24(36)28(25)44-31-23(35)27(22(34)18(8)39-31)42-30(38)16(6)11-2/h10-14,18-19,22-25,27-28,31-36H,1-9H3/b15-10-,16-11-/t18-,19-,22+,23-,24-,25+,27+,28-,31+,32+/m1/s1

InChI Key

PBHZEXVFACTVIQ-AAUVCIKWSA-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
Melampodium divaricatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cumene
Phenylpropane
Phenol ether
Phenoxy compound
O-cresol
Fatty acid ester
Toluene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
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	4.25	ALOGPS
logP	5.61	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	158.38 m³·mol⁻¹	ChemAxon
Polarizability	65.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

100938429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate (NP0154434)

MOL for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

PDB for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

Structure for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0154434 ((2s,3r,4s,5s,6r)-3,5-dihydroxy-2-{[(2s,3r,4r,5s,6r)-3-hydroxy-2-(2-hydroxy-6-isopropyl-3-methylphenoxy)-6-methyl-5-{[(2z)-2-methylbut-2-enoyl]oxy}oxan-4-yl]oxy}-6-methyloxan-4-yl (2z)-2-methylbut-2-enoate)