NP-MRD: Showing NP-Card for Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) (NP0335838)

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Record Information

Version

2.0

Created at

2024-09-11 03:29:03 UTC

Updated at

2024-09-11 03:29:04 UTC

NP-MRD ID

NP0335838

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)

Description

Based on a literature review very few articles have been published on Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306012D          

 51 54  0  0  0  0            999 V2000
   -3.9849   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
    2.8579    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   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
   -0.7145   -2.8875    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -4.2868   -6.6000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -2.8579   -1.6500    0.0000 C   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   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
   -3.5724   -2.8875    0.0000 O   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
   -3.1599   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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   -3.7125    0.0000 O   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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
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 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
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 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 23  1  0  0  0  0
 33  1  1  0  0  0  0
 33 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 18  2  0  0  0  0
 36 18  1  0  0  0  0
 37 19  2  0  0  0  0
 38 21  2  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 33  1  0  0  0  0
 42  2  1  0  0  0  0
 42 15  1  0  0  0  0
 43  3  1  0  0  0  0
 43 16  1  0  0  0  0
 44  4  1  0  0  0  0
 44 26  1  0  0  0  0
 45  5  1  0  0  0  0
 45 29  1  0  0  0  0
 46  6  1  0  0  0  0
 46 30  1  0  0  0  0
 47  7  1  0  0  0  0
 47 31  1  0  0  0  0
 48 17  1  0  0  0  0
 48 32  1  0  0  0  0
 49 19  1  0  0  0  0
 49 25  1  0  0  0  0
 50 24  1  0  0  0  0
 50 27  1  0  0  0  0
 51 28  1  0  0  0  0
 51 32  1  0  0  0  0
M  END


  Mrv2104 05262306012D          

 51 54  0  0  0  0            999 V2000
   -3.9849   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
    2.8579    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   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
   -0.7145   -2.8875    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -4.2868   -6.6000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -2.8579   -1.6500    0.0000 C   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   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
   -3.5724   -2.8875    0.0000 O   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
   -3.1599   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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   -3.7125    0.0000 O   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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  2  0  0  0  0
 29 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 23  1  0  0  0  0
 33  1  1  0  0  0  0
 33 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 18  2  0  0  0  0
 36 18  1  0  0  0  0
 37 19  2  0  0  0  0
 38 21  2  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 33  1  0  0  0  0
 42  2  1  0  0  0  0
 42 15  1  0  0  0  0
 43  3  1  0  0  0  0
 43 16  1  0  0  0  0
 44  4  1  0  0  0  0
 44 26  1  0  0  0  0
 45  5  1  0  0  0  0
 45 29  1  0  0  0  0
 46  6  1  0  0  0  0
 46 30  1  0  0  0  0
 47  7  1  0  0  0  0
 47 31  1  0  0  0  0
 48 17  1  0  0  0  0
 48 32  1  0  0  0  0
 49 19  1  0  0  0  0
 49 25  1  0  0  0  0
 50 24  1  0  0  0  0
 50 27  1  0  0  0  0
 51 28  1  0  0  0  0
 51 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(OC(=O)CC(C)(O)CC(O)=O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)

> <INCHI_KEY>
CVXKGASPLHAFDX-UHFFFAOYNA-N

> <FORMULA>
C33H40O18

> <MOLECULAR_WEIGHT>
724.665

> <EXACT_MASS>
724.221464448

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.50236527925662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_LOGP>
-0.6103717196666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.255564223852163

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7359539198265788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818090440643292

> <JCHEM_POLAR_SURFACE_AREA>
244.65999999999988

> <JCHEM_REFRACTIVITY>
170.77660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.438  -8.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.898 -11.344   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10   14   16                                                       
CONECT   11   18   33                                                       
CONECT   12   19   33                                                       
CONECT   13   17   34                                                       
CONECT   14    8   10   24                                                  
CONECT   15    9   16   42                                                  
CONECT   16   10   15   43                                                  
CONECT   17   13   25   48                                                  
CONECT   18   11   35   36                                                  
CONECT   19   12   37   49                                                  
CONECT   20   21   26   27                                                  
CONECT   21   20   28   38                                                  
CONECT   22   23   25   39                                                  
CONECT   23   22   32   40                                                  
CONECT   24   14   28   50                                                  
CONECT   25   17   22   49                                                  
CONECT   26   20   29   44                                                  
CONECT   27   20   30   50                                                  
CONECT   28   21   24   51                                                  
CONECT   29   26   31   45                                                  
CONECT   30   27   31   46                                                  
CONECT   31   29   30   47                                                  
CONECT   32   23   48   51                                                  
CONECT   33    1   11   12   41                                             
CONECT   34   13                                                            
CONECT   35   18                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   33                                                            
CONECT   42    2   15                                                       
CONECT   43    3   16                                                       
CONECT   44    4   26                                                       
CONECT   45    5   29                                                       
CONECT   46    6   30                                                       
CONECT   47    7   31                                                       
CONECT   48   17   32                                                       
CONECT   49   19   25                                                       
CONECT   50   24   27                                                       
CONECT   51   28   32                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₈

Average Mass

724.6650 Da

Monoisotopic Mass

724.22146 Da

IUPAC Name

5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(OC(=O)CC(C)(O)CC(O)=O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)

InChI Key

CVXKGASPLHAFDX-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.61	ChemAxon
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	244.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	170.78 m³·mol⁻¹	ChemAxon
Polarizability	70.5 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) (NP0335838)

MOL for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D MOL for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D SDF for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D-SDF for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

PDB for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D PDB for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

SMILES for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

INCHI for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

Structure for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))

3D Structure for NP0335838 (Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside))