NP-MRD: Showing NP-Card for Meliasendanin D (NP0138509)

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Record Information

Version

2.0

Created at

2022-06-29 17:32:49 UTC

Updated at

2022-06-29 17:32:49 UTC

NP-MRD ID

NP0138509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Meliasendanin D

Description

Meliasendanin D belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Meliasendanin D was first documented in 2016 (PMID: 30132318). Based on a literature review very few articles have been published on Meliasendanin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219322D          

 28 30  0  0  1  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  1  0  0  0
 23 28  1  1  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.4752    3.1821   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413    1.9864   -1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.9095   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.9242   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.1360   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.0100   -0.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0212   -1.1381   -1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.0161   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.4807   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -2.2425   -2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -2.7646   -3.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -1.2222   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -0.4719    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -0.1583    0.7657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2133    1.1950    1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -0.9335    2.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3751   -0.6862    2.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949   -0.4327    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780   -0.6468    1.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.0094    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -0.2678    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.0987    0.6692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9557    1.4878    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    2.4707    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.2572   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588   -1.3109    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -0.2361   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -0.3049   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    3.0121   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    3.9762   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    3.4930   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    1.8274   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    0.8659   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -3.0608   -4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -2.0557   -3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -3.6858   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -1.6007   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -0.3256    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    1.6724    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484   -2.0275    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    0.1406    3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -0.9925    3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    0.6613    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330    0.1653    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    0.5857    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -0.6015    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.6429    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.4960    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    3.1110    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -2.0942    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -2.2187    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.4650   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 12  2  0
 12 13  1  0
 13 20  2  0
 20 21  1  0
 21  8  2  0
  8  7  1  0
  7  6  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 27  2  0
 27 28  1  0
 27 26  1  0
 26 25  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8  9  1  0
 25  5  1  0
 22 21  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 20 45  1  0
  6 33  1  6
 22 46  1  1
 23 47  1  0
 23 48  1  0
 24 49  1  0
  4 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 28 52  1  0
 26 51  1  0
 25 50  1  0
 14 38  1  6
 15 39  1  0
 16 40  1  6
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
M  END


  Mrv1652306292219322D          

 28 30  0  0  1  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  1  0  0  0
 23 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0138509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C1=CC(OC)=C(O)C=C1)[C@H](O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,18-19,21-25H,8-9H2,1-2H3/t13-,15-,18-,19+/m0/s1

> <INCHI_KEY>
APJXMEVQVACVMD-KNEBKQPDSA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.404

> <EXACT_MASS>
392.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.675146093693805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-1-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,2,3-triol

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.03737332366666685

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.037263404525465

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.909650456509876

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7159875845834653

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
100.06329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-1-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.203  -1.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.743  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.789  -0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.122   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23    5   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₈

Average Mass

392.4040 Da

Monoisotopic Mass

392.14712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1820034-05-6

SMILES

COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C1=CC(OC)=C(O)C=C1)[C@H](O)[C@@H](O)CO

InChI Identifier

InChI=1S/C20H24O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,18-19,21-25H,8-9H2,1-2H3/t13-,15-,18-,19+/m0/s1

InChI Key

APJXMEVQVACVMD-KNEBKQPDSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Norlignan skeleton
Methoxyphenol
Coumaran
Benzofuran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Sugar alcohol
Benzenoid
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
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

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

62569314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26208563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiao M, Jiao HY, Zhang YB, Wang GC, Zhang XT: [Chemical Constituents from Thalictrum fortune]. Zhong Yao Cai. 2016 Apr;39(4):778-81. [PubMed:30132318 ]

Showing NP-Card for Meliasendanin D (NP0138509)

MOL for NP0138509 (Meliasendanin D)

3D MOL for NP0138509 (Meliasendanin D)

3D SDF for NP0138509 (Meliasendanin D)

3D-SDF for NP0138509 (Meliasendanin D)

PDB for NP0138509 (Meliasendanin D)

3D PDB for NP0138509 (Meliasendanin D)

SMILES for NP0138509 (Meliasendanin D)

INCHI for NP0138509 (Meliasendanin D)

Structure for NP0138509 (Meliasendanin D)

3D Structure for NP0138509 (Meliasendanin D)