NP-MRD: Showing NP-Card for 6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one (NP0265079)

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Record Information

Version

2.0

Created at

2022-09-08 08:55:57 UTC

Updated at

2022-09-08 08:55:57 UTC

NP-MRD ID

NP0265079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one

Description

6,12A-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. 6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one is found in Clitoria fairchildiana. Based on a literature review very few articles have been published on 6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082210552D          

 39 43  0  0  0  0            999 V2000
    2.3965    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -3.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   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
  5  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
  9 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
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END


  Mrv1652309082210552D          

 39 43  0  0  0  0            999 V2000
    2.3965    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -3.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   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
  5  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
  9 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
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0265079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC3C(O)OC4=CC(OC)=C(OC)C=C4C3(O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O14/c1-33-9-4-14-17(15(5-9)38-24-20(29)19(28)18(27)16(8-26)39-24)21(30)25(32)10-6-12(34-2)13(35-3)7-11(10)37-23(31)22(25)36-14/h4-7,16,18-20,22-24,26-29,31-32H,8H2,1-3H3

> <INCHI_KEY>
ZPWZKJPCEQUSQD-UHFFFAOYSA-N

> <FORMULA>
C25H28O14

> <MOLECULAR_WEIGHT>
552.485

> <EXACT_MASS>
552.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.91234337545676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one

> <JCHEM_LOGP>
-1.281463876666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.385523247853849

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.694188975945849

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463049095

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999997

> <JCHEM_REFRACTIVITY>
125.68899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.473   0.497   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.978  -0.958   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -5.614   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.506  -7.070   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.498  -8.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -9.689   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.994 -10.853   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.986  -7.943   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.978  -9.107   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.482  -6.488   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.969  -6.197   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.490  -5.323   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.986  -3.868   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.018   0.788   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.035   3.117   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.051   1.370   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.084  -2.122   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.092  -0.958   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.067  -4.450   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.059  -5.614   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.539  -2.413   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   38                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19    3                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   26   36                                                  
CONECT   36   35   22   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   18   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₁₄

Average Mass

552.4850 Da

Monoisotopic Mass

552.14791 Da

IUPAC Name

6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one

Traditional Name

6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC3C(O)OC4=CC(OC)=C(OC)C=C4C3(O)C2=O)=C1

InChI Identifier

InChI=1S/C25H28O14/c1-33-9-4-14-17(15(5-9)38-24-20(29)19(28)18(27)16(8-26)39-24)21(30)25(32)10-6-12(34-2)13(35-3)7-11(10)37-23(31)22(25)36-14/h4-7,16,18-20,22-24,26-29,31-32H,8H2,1-3H3

InChI Key

ZPWZKJPCEQUSQD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clitoria fairchildiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Rotenoids

Direct Parent

Rotenones

Alternative Parents

Substituents

Rotenone or derivatives
Isoflavanone
Isoflavan
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Chromane
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Hemiacetal
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-1.3	ChemAxon
pKa (Strongest Acidic)	10.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.69 m³·mol⁻¹	ChemAxon
Polarizability	52.91 Å³	ChemAxon
Number of Rings	5	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

4208401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5029880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one (NP0265079)

MOL for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

3D MOL for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

3D SDF for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

3D-SDF for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

PDB for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

3D PDB for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

SMILES for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

INCHI for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

Structure for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)

3D Structure for NP0265079 (6,12a-dihydroxy-2,3,9-trimethoxy-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a-dihydro-5,7-dioxatetraphen-12-one)