NP-MRD: Showing NP-Card for (5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one (NP0288905)

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Record Information

Version

2.0

Created at

2022-09-09 18:50:17 UTC

Updated at

2022-09-09 18:50:17 UTC

NP-MRD ID

NP0288905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one

Description

(5Z,6R,8R)-5-ethylidene-8-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,5H,6H,8H-pyrano[3,4-c]pyran-1-one 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. (5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one is found in Swertia japonica. Based on a literature review very few articles have been published on (5Z,6R,8R)-5-ethylidene-8-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,5H,6H,8H-pyrano[3,4-c]pyran-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220502D          

 27 29  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   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 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
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -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  2  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
   -3.5724   -1.2375    0.0000 C   0  0  2  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
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  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
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.1039    3.0368    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    2.3134    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    1.2922    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.6676    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.1554   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -0.5420   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -1.3264   -1.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394    0.0052    0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    0.2211    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    1.0020    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -0.6707   -1.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8213   -1.8476   -1.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -2.9665   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.2296   -1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.7486   -0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0798   -0.2223   -0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.0318   -0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1295   -1.0032   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -0.7609   -0.8725 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2675   -2.0325   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -3.0068   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.4013   -0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8893    1.5820   -0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    0.5709    1.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0203    0.0962    2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.1477    1.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0292    0.2643    2.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    2.9197    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    4.1388    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    2.9519    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.6490    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157    0.7569    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -0.7837    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    2.0982    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.8394    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.9558   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -3.8323   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -3.2369   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.9384   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    1.5692   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    0.9546   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.5367   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -1.8419   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -2.3994    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -2.6623   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.2460    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    2.3432   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    1.6764    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.8694    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.2185    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    0.4146    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15  3  1  0
  3  2  2  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 26 17  1  0
 10  4  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 11 36  1  6
 15 40  1  6
 17 41  1  6
 19 42  1  6
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  1
 27 51  1  0
  2 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
M  END


  Mrv1652309092220502D          

 27 29  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   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 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
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -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  2  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
   -3.5724   -1.2375    0.0000 C   0  0  2  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
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  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
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0288905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)C2=C1C(=O)OCC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O10/c1-3-7-8-4-5-24-14(22)10(8)16(23-2)26-15(7)27-17-13(21)12(20)11(19)9(6-18)25-17/h3,9,11-13,15-21H,4-6H2,1-2H3/b7-3-/t9-,11-,12+,13-,15-,16-,17+/m1/s1

> <INCHI_KEY>
AJENETGXVIBLQY-NMHOFLCMSA-N

> <FORMULA>
C17H24O10

> <MOLECULAR_WEIGHT>
388.369

> <EXACT_MASS>
388.136946973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59796518510801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,6R,8R)-5-ethylidene-8-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,5H,6H,8H-pyrano[3,4-c]pyran-1-one

> <JCHEM_LOGP>
-1.0212302666666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.198553814123027

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206585918695579

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084905148691

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
88.50570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,6R,8R)-5-ethylidene-8-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,6H,8H-pyrano[3,4-c]pyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    5   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₁₀

Average Mass

388.3690 Da

Monoisotopic Mass

388.13695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)C2=C1C(=O)OCC2

InChI Identifier

InChI=1S/C17H24O10/c1-3-7-8-4-5-24-14(22)10(8)16(23-2)26-15(7)27-17-13(21)12(20)11(19)9(6-18)25-17/h3,9,11-13,15-21H,4-6H2,1-2H3/b7-3-/t9-,11-,12+,13-,15-,16-,17+/m1/s1

InChI Key

AJENETGXVIBLQY-NMHOFLCMSA-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
Swertia japonica	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
O-glycosyl compound
Dihydropyranone
Monosaccharide
Oxane
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

162905690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one (NP0288905)

MOL for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

3D MOL for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

3D SDF for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

3D-SDF for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

PDB for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

3D PDB for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

SMILES for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

INCHI for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

Structure for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)

3D Structure for NP0288905 ((5z,6r,8r)-5-ethylidene-8-methoxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,6h,8h-pyrano[3,4-c]pyran-1-one)