NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0181760)

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Record Information

Version

2.0

Created at

2022-09-03 20:20:11 UTC

Updated at

2022-09-03 20:20:11 UTC

NP-MRD ID

NP0181760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4S,5S,6R)-2-{[(3S,5R,6S,7S,8R,10S,12R)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]Octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. (2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Pronephrium penangianum. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(3S,5R,6S,7S,8R,10S,12R)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]Octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222202D          

 44 49  0  0  1  0            999 V2000
   -0.5706    6.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    5.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    4.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    2.5823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7404    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    1.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6586    1.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9894    0.1693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2461   -0.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4670    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12 35  1  1  0  0  0
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 41 42  1  1  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
M  END

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
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    1.1543   -3.5875    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 31 71  1  0
 31 72  1  0
M  END


  Mrv1652309032222202D          

 44 49  0  0  1  0            999 V2000
   -0.5706    6.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    5.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    4.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    2.5823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7404    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    1.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6586    1.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9894    0.1693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2461   -0.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -0.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -0.4666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4670    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    0.5809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4389    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    1.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.0197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6485    0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.7846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2813   -1.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7046   -1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -0.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -0.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9873   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    0.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3545    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    1.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1449    2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    3.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    4.4341    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  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  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  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  0  0  0  0
  9 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 12 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@H]1C[C@@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC3=C(C)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C)C(O1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O14/c1-11-25(43-29-24(37)22(35)20(33)17(9-31)41-29)12(2)27-19-16(40-28-23(36)21(34)18(10-32)42-30(28)44-27)8-15(39-26(11)19)13-4-6-14(38-3)7-5-13/h4-7,15-18,20-24,28-37H,8-10H2,1-3H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,28-,29+,30+/m1/s1

> <INCHI_KEY>
ILHUDIBLZBKODZ-HLDXYIHRSA-N

> <FORMULA>
C30H38O14

> <MOLECULAR_WEIGHT>
622.62

> <EXACT_MASS>
622.226155904

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.304422277551026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,5R,6S,7S,8R,10S,12R)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.33172490866666615

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.698401170835648

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.082683765052035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923461062355

> <JCHEM_POLAR_SURFACE_AREA>
206.21999999999997

> <JCHEM_REFRACTIVITY>
147.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,5R,6S,7S,8R,10S,12R)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.065  11.280   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.406  10.826   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.749   9.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.221   8.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.563   7.369   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.435   6.322   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.777   4.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.249   4.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.423   3.021   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.963   3.021   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.923   1.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.580   0.316   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.193  -0.352   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.805   0.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.676  -0.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.019  -2.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.205  -0.277   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.924  -1.325   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.396  -0.871   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.738   0.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.210   1.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.553   2.586   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.424   3.633   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.339   0.037   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.810   0.491   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.996  -1.465   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.125  -2.512   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.525  -1.918   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.182  -3.420   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.138   1.224   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.609   1.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.991   2.271   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.463   1.817   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.648   3.773   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.709  -0.731   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.181  -0.277   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.310  -1.325   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.781  -0.871   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.523   1.224   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.995   1.678   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.395   2.271   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.737   3.773   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.037   6.776   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.380   8.277   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   14    9                                                  
CONECT   34   32    7                                                       
CONECT   35   12   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   11   42                                                  
CONECT   42   41                                                            
CONECT   43    6   44                                                       
CONECT   44   43    3                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₄

Average Mass

622.6200 Da

Monoisotopic Mass

622.22616 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@H]1C[C@@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC3=C(C)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C)C(O1)=C23

InChI Identifier

InChI=1S/C30H38O14/c1-11-25(43-29-24(37)22(35)20(33)17(9-31)41-29)12(2)27-19-16(40-28-23(36)21(34)18(10-32)42-30(28)44-27)8-15(39-26(11)19)13-4-6-14(38-3)7-5-13/h4-7,15-18,20-24,28-37H,8-10H2,1-3H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,28-,29+,30+/m1/s1

InChI Key

ILHUDIBLZBKODZ-HLDXYIHRSA-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
Menisciopsis penangiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Flavan
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Phenol ether
Anisole
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
Oxane
Benzenoid
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Dialkyl ether
Ether
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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

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

46222873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0181760)

MOL for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0181760 ((2s,3r,4s,5s,6r)-2-{[(3s,5r,6s,7s,8r,10s,12r)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),14(18),15-trien-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)