NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate (NP0257130)

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Record Information

Version

2.0

Created at

2022-09-07 22:09:57 UTC

Updated at

2022-09-07 22:09:58 UTC

NP-MRD ID

NP0257130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate

Description

4,5-Dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate is found in Pseudophegopteris subaurita. 4,5-Dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171511472D          

 36 39  0  0  0  0            999 V2000
   -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 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
    0.7145   -0.4125    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    0.8250    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -1.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   -1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -3.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -4.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   -2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -4.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -2.2820    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 15 36  1  0  0  0  0
M  END


  Mrv1533004171511472D          

 36 39  0  0  0  0            999 V2000
   -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 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
    0.7145   -0.4125    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    0.8250    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -1.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   -1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -3.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -4.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   -2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -4.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -2.2820    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1(O)C=CC(OC2OC(CO)C(O)C(O)C2OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O12/c1-11(26)33-22-21(30)20(29)17(10-25)36-23(22)34-12-3-5-24(31,6-4-12)18-9-15(28)19-14(27)7-13(32-2)8-16(19)35-18/h3-9,12,17,20-23,25,27,29-31H,10H2,1-2H3

> <INCHI_KEY>
FUVPZBDBYVKXLS-UHFFFAOYSA-N

> <FORMULA>
C24H26O12

> <MOLECULAR_WEIGHT>
506.46

> <EXACT_MASS>
506.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.010627376669035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.0801962750000009

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.373590370951394

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.367069376833325

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810845114050446

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
122.85030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.012  -4.260   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.529  -1.633   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.045  -1.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.035  -2.545   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.552  -2.278   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.542  -3.457   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.058  -3.190   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.048  -4.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.565  -4.102   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.092  -2.655   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.522  -5.817   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.511  -6.997   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.005  -6.084   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.478  -7.531   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.015  -4.905   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.498  -5.172   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.972  -6.619   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.962  -7.799   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.455  -6.887   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.509  -3.992   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.992  -4.260   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13    3                                                       
CONECT   15   11   16   17   36                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   19   36                                                       
CONECT   36   35   15                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetic acid	Generator

Chemical Formula

C₂₄H₂₆O₁₂

Average Mass

506.4600 Da

Monoisotopic Mass

506.14243 Da

IUPAC Name

4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate

Traditional Name

4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1(O)C=CC(OC2OC(CO)C(O)C(O)C2OC(C)=O)C=C1

InChI Identifier

InChI=1S/C24H26O12/c1-11(26)33-22-21(30)20(29)17(10-25)36-23(22)34-12-3-5-24(31,6-4-12)18-9-15(28)19-14(27)7-13(32-2)8-16(19)35-18/h3-9,12,17,20-23,25,27,29-31H,10H2,1-2H3

InChI Key

FUVPZBDBYVKXLS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudophegopteris subaurita	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monosaccharide
Oxane
Benzenoid
Pyran
Tertiary alcohol
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Ether
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	0.25	ALOGPS
logP	-0.08	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.85 m³·mol⁻¹	ChemAxon
Polarizability	49.01 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

13965745

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate (NP0257130)

MOL for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

3D MOL for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

3D SDF for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

3D-SDF for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

PDB for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

3D PDB for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

SMILES for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

INCHI for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

Structure for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)

3D Structure for NP0257130 (4,5-dihydroxy-2-{[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate)