NP-MRD: Showing NP-Card for 2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one (NP0190205)

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Record Information

Version

2.0

Created at

2022-09-04 06:50:25 UTC

Updated at

2022-09-04 06:50:25 UTC

NP-MRD ID

NP0190205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one

Description

Pongamoside a belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, pongamoside a is considered to be a flavonoid. 2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one is found in Pongamia pinnata. Based on a literature review very few articles have been published on Pongamoside a.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208502D          

 32 36  0  0  1  0            999 V2000
    5.1258   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334    3.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3434    3.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    4.5942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3881    5.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227    6.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026    4.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0373    5.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926    3.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8172    3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    3.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9480    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  2  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 24 32  2  0  0  0  0
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.1458   -3.5346   -0.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -2.3205   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -1.6376   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.3071   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    0.4548    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    1.7854    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    2.5551    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    1.9297    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    0.6115    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -0.0212   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    0.4473   -0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9092   -0.2080    1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    0.0823    0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9765   -0.0077    2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195    0.2998    2.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327   -0.9067   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1829   -0.7393   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155   -0.7632   -1.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4040   -1.9564   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418    0.3600   -1.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6389    1.5802   -1.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.1078   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    0.2807    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -0.3352   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -1.6659   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -2.3157   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916   -1.6340   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6143   -0.2947   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718    0.5886    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477    1.7436    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    1.6306    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    0.3356    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -2.1846   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    2.2116    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    3.5982    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    2.5264    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    1.5165    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    1.0964    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622    0.7830    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8352   -0.9777    2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996    0.9618    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.9541    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7019   -1.5064    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534   -0.5355   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -2.3927   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.1732   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    2.3340   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.1416   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -3.3622   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -2.1255   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    2.6321    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.4170    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 22  2  0
 22  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 24  2  0
 24 23  1  0
 11 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 13  1  0
  8  9  1  0
 23  4  1  0
 24 25  1  0
 32 28  1  0
 15 41  1  0
 14 39  1  0
 14 40  1  0
 13 38  1  6
 11 37  1  1
 22 48  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  3 33  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
 20 46  1  6
 21 47  1  0
 18 44  1  6
 19 45  1  0
 16 42  1  1
 17 43  1  0
M  END


  Mrv1652309042208502D          

 32 36  0  0  1  0            999 V2000
    5.1258   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334    3.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3434    3.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    4.5942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3881    5.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227    6.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026    4.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0373    5.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926    3.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8172    3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    3.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9480    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  2  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 24 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(=CC=C2)C2=CC(=O)C3=CC=C4OC=CC4=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O9/c24-10-18-19(26)20(27)21(28)23(32-18)30-12-3-1-2-11(8-12)17-9-15(25)13-4-5-16-14(6-7-29-16)22(13)31-17/h1-9,18-21,23-24,26-28H,10H2/t18-,19-,20+,21-,23-/m1/s1

> <INCHI_KEY>
DJCDSGSDGQRCIB-ZFVIQDPVSA-N

> <FORMULA>
C23H20O9

> <MOLECULAR_WEIGHT>
440.404

> <EXACT_MASS>
440.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.78634624346945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-furo[2,3-h]chromen-4-one

> <JCHEM_LOGP>
0.5548750843333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192644899315738

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199751731612288

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8696193459437143

> <JCHEM_POLAR_SURFACE_AREA>
138.82000000000002

> <JCHEM_REFRACTIVITY>
109.9376

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one

> <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  O   UNK     0       9.568  -1.944   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.735   3.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.007   4.745   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.818   6.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.357   6.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.085   4.649   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.624   4.601   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.436   5.910   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.708   7.267   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.519   8.576   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.791   9.933   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.602  11.242   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.058   8.528   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.870   9.837   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.786   7.171   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.325   7.123   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.975   5.862   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.703   4.505   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.274   3.340   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.384   2.127   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.727  -0.076   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9    5                                                       
CONECT   23    4   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24    2   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   24                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀O₉

Average Mass

440.4040 Da

Monoisotopic Mass

440.11073 Da

IUPAC Name

2-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-furo[2,3-h]chromen-4-one

Traditional Name

2-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(=CC=C2)C2=CC(=O)C3=CC=C4OC=CC4=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C23H20O9/c24-10-18-19(26)20(27)21(28)23(32-18)30-12-3-1-2-11(8-12)17-9-15(25)13-4-5-16-14(6-7-29-16)22(13)31-17/h1-9,18-21,23-24,26-28H,10H2/t18-,19-,20+,21-,23-/m1/s1

InChI Key

DJCDSGSDGQRCIB-ZFVIQDPVSA-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
Pongamia pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-3p-o-glycoside
Flavonoid o-glycoside
Furanoflavone
Furanoflavonoid or dihydroflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Phenol ether
Phenoxy compound
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.55	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.94 m³·mol⁻¹	ChemAxon
Polarizability	43.79 Å³	ChemAxon
Number of Rings	5	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

C00011167

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

101731478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one (NP0190205)

MOL for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

3D MOL for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

3D SDF for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

3D-SDF for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

PDB for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

3D PDB for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

SMILES for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

INCHI for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

Structure for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)

3D Structure for NP0190205 (2-(3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)furo[2,3-h]chromen-4-one)