NP-MRD: Showing NP-Card for yunngnoside A (NP0028069)

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Record Information

Version

2.0

Created at

2021-06-19 20:03:28 UTC

Updated at

2021-06-29 23:54:37 UTC

NP-MRD ID

NP0028069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

yunngnoside A

Provided By

JEOL Database JEOL Logo

Description

yunngnoside A is found in Heracleum yunngningense. yunngnoside A was first documented in 2005 (Taniguchi, M., et al.). Based on a literature review very few articles have been published on Yunngnnoside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122033D          

 59 62  0  0  0  0            999 V2000
   -2.6129   -4.0796   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -4.2673   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -5.3578   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -3.0640   -1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -3.1806   -2.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2524   -1.7880   -2.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2959   -1.0879   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.1901   -1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9498    0.7717    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.8299    0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2726    2.1484    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    3.0833   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    1.5112    0.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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  8 28  1  0  0  0  0
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 14 13  1  0  0  0  0
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M  END

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
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    1.2959   -1.0879   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.1901   -1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122033D          

 59 62  0  0  0  0            999 V2000
   -2.6129   -4.0796   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -4.2673   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4065   -0.6295   -2.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7571   -0.8662   -3.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.9588   -2.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5777   -2.4866   -4.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -5.0577   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -3.5220    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.5646   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3167    2.4395    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    2.9601    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2631    2.9441   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7341   -0.4350   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857   -1.6670   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7173   -2.5174    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1642   -0.9645    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.5912   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    1.6605   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.0369   -3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.0293   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.6741   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -2.4382   -4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
 32  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 32 33  1  0  0  0  0
 18 19  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
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 20 19  2  0  0  0  0
 30 31  1  0  0  0  0
 21 22  2  0  0  0  0
 25 15  2  0  0  0  0
 28 29  1  0  0  0  0
  5  4  1  0  0  0  0
  8 28  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 26  1  0  0  0  0
 26 25  1  0  0  0  0
 16 15  1  0  0  0  0
 26 27  1  0  0  0  0
 25 24  1  0  0  0  0
 13 10  1  0  0  0  0
 10  9  1  6  0  0  0
 28 30  1  0  0  0  0
 10 11  1  0  0  0  0
 18 17  1  0  0  0  0
 10 12  1  0  0  0  0
 17 16  2  0  0  0  0
  4  2  1  0  0  0  0
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  2  3  2  0  0  0  0
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  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
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 29 55  1  0  0  0  0
  5 37  1  0  0  0  0
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  6 39  1  6  0  0  0
 16 48  1  0  0  0  0
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 20 51  1  0  0  0  0
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 12 46  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(O[C@]1([H])C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O11/c1-9(23)29-8-12-15(25)17(27)18(28)21(31-12)33-22(2,3)20-16(26)14-11(30-20)6-4-10-5-7-13(24)32-19(10)14/h4-7,12,15-18,20-21,25-28H,8H2,1-3H3/t12-,15-,16-,17+,18-,20+,21+/m1/s1

> <INCHI_KEY>
AHCPYYIOZJJOHY-BECYNZDRSA-N

> <FORMULA>
C22H26O11

> <MOLECULAR_WEIGHT>
466.439

> <EXACT_MASS>
466.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32250586200346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(8S,9R)-9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl}oxy)oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.5163127753333328

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.773905099574431

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.118027228599736

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085255357983

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
109.11319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(8S,9R)-9-hydroxy-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl}oxy)oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
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    1.2959   -1.0879   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9498    0.7717    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2726    2.1484    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    3.0833   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    1.5112    0.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5719   -1.5182   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8609   -1.7931    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -2.2211    3.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.1151    1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -0.6267    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    0.0508    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    0.3544    1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2940   -0.7957    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0754    1.2832   -1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.6295   -2.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7571   -0.8662   -3.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.9588   -2.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5777   -2.4866   -4.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -5.0577   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -3.5220    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.5646   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -3.7167   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5940   -1.2284   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.8258   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.4395    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    2.9601    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.2677    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    2.9441   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    3.3252   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    3.9538   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    2.4279    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    0.8048   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -0.4350   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857   -1.6670   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7173   -2.5174    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.6999    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.9645    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.5912   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    1.6605   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.0369   -3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.0293   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.6741   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -2.4382   -4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
 32  6  1  0
  6  7  1  0
  7  8  1  0
 32 33  1  0
 18 19  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
 20 19  2  0
 30 31  1  0
 21 22  2  0
 25 15  2  0
 28 29  1  0
  5  4  1  0
  8 28  1  0
 15 14  1  0
 14 13  1  0
 13 26  1  0
 26 25  1  0
 16 15  1  0
 26 27  1  0
 25 24  1  0
 13 10  1  0
 10  9  1  6
 28 30  1  0
 10 11  1  0
 18 17  1  0
 10 12  1  0
 17 16  2  0
  4  2  1  0
 18 24  2  0
  2  3  2  0
 30 32  1  0
  2  1  1  0
  8  9  1  0
  6  5  1  0
  8 40  1  6
 32 58  1  1
 33 59  1  0
 30 56  1  6
 31 57  1  0
 28 54  1  1
 29 55  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
 16 48  1  0
 17 49  1  0
 20 51  1  0
 19 50  1  0
 13 47  1  1
 26 52  1  1
 27 53  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.613  -4.080  -0.623  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.246  -4.267  -1.199  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.713  -5.358  -1.354  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.695  -3.064  -1.523  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.645  -3.181  -2.027  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.252  -1.788  -2.263  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.296  -1.088  -1.003  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.928   0.190  -1.092  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.950   0.772   0.210  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.024   1.830   0.504  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.273   2.148   1.991  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.412   3.083  -0.306  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.484   1.511   0.307  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.806   1.276  -1.100  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.982   0.571  -1.032  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.845   0.398  -2.096  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.037  -0.298  -1.868  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.335  -0.803  -0.589  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.572  -1.518  -0.319  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.808  -1.980   0.912  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.861  -1.793   2.026  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.122  -2.221   3.144  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.684  -1.115   1.743  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.422  -0.627   0.454  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.241   0.051   0.226  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.104   0.354   1.129  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.294  -0.796   1.280  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.392   0.023  -1.536  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.075   1.283  -1.617  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.406  -0.630  -2.911  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.757  -0.866  -3.339  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.658  -1.959  -2.869  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.578  -2.487  -4.196  0.00  0.00           O+0
HETATM   34  H   UNK     0      -3.055  -5.058  -0.412  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.543  -3.522   0.313  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.250  -3.565  -1.345  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.250  -3.717  -1.284  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.621  -3.749  -2.964  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.594  -1.228  -2.939  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.405   0.826  -1.812  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.317   2.439   2.158  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.629   2.960   2.347  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.101   1.268   2.620  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.263   2.944  -1.381  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.472   3.325  -0.168  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.821   3.954  -0.001  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.041   2.428   0.565  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.613   0.805  -3.074  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.734  -0.435  -2.692  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.286  -1.667  -1.122  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.717  -2.517   1.156  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.426   0.700   2.116  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.164  -0.965   0.430  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.951  -0.591  -0.819  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.020   1.661  -0.717  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.970   0.037  -3.665  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.232  -0.029  -3.158  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.241  -2.674  -2.275  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.491  -2.438  -4.548  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   37   38                                             
CONECT    6   32    7    5   39                                             
CONECT    7    6    8                                                       
CONECT    8    7   28    9   40                                             
CONECT    9   10    8                                                       
CONECT   10   13    9   11   12                                             
CONECT   11   10   41   42   43                                             
CONECT   12   10   44   45   46                                             
CONECT   13   14   26   10   47                                             
CONECT   14   15   13                                                       
CONECT   15   25   14   16                                                  
CONECT   16   15   17   48                                                  
CONECT   17   18   16   49                                                  
CONECT   18   19   17   24                                                  
CONECT   19   18   20   50                                                  
CONECT   20   21   19   51                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   23   25   18                                                  
CONECT   25   15   26   24                                                  
CONECT   26   13   25   27   52                                             
CONECT   27   26   53                                                       
CONECT   28   29    8   30   54                                             
CONECT   29   28   55                                                       
CONECT   30   31   28   32   56                                             
CONECT   31   30   57                                                       
CONECT   32    6   33   30   58                                             
CONECT   33   32   59                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
   -2.6129   -4.0796   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -4.2673   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -5.3578   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -3.0640   -1.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -3.1806   -2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.7880   -2.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2959   -1.0879   -1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    0.1901   -1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9498    0.7717    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.8299    0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2726    2.1484    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    3.0833   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    1.5112    0.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8063    1.2760   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.5711   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    0.3977   -2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -0.2979   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -0.8031   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719   -1.5182   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -1.9803    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609   -1.7931    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -2.2211    3.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.1151    1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -0.6267    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    0.0508    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    0.3544    1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2940   -0.7957    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.0233   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0754    1.2832   -1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.6295   -2.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7571   -0.8662   -3.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.9588   -2.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5777   -2.4866   -4.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -5.0577   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -3.5220    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.5646   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -3.7167   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -3.7489   -2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -1.2284   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.8258   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.4395    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    2.9601    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.2677    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    2.9441   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    3.3252   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    3.9538   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    2.4279    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    0.8048   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -0.4350   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857   -1.6670   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7173   -2.5174    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.6999    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642   -0.9645    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -0.5912   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    1.6605   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.0369   -3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.0293   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.6741   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -2.4382   -4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
 32  6  1  0
  6  7  1  0
  7  8  1  0
 32 33  1  0
 18 19  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
 20 19  2  0
 30 31  1  0
 21 22  2  0
 25 15  2  0
 28 29  1  0
  5  4  1  0
  8 28  1  0
 15 14  1  0
 14 13  1  0
 13 26  1  0
 26 25  1  0
 16 15  1  0
 26 27  1  0
 25 24  1  0
 13 10  1  0
 10  9  1  6
 28 30  1  0
 10 11  1  0
 18 17  1  0
 10 12  1  0
 17 16  2  0
  4  2  1  0
 18 24  2  0
  2  3  2  0
 30 32  1  0
  2  1  1  0
  8  9  1  0
  6  5  1  0
  8 40  1  6
 32 58  1  1
 33 59  1  0
 30 56  1  6
 31 57  1  0
 28 54  1  1
 29 55  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
 16 48  1  0
 17 49  1  0
 20 51  1  0
 19 50  1  0
 13 47  1  1
 26 52  1  1
 27 53  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₁₁

Average Mass

466.4390 Da

Monoisotopic Mass

466.14751 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(8S,9R)-9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl}oxy)oxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(8S,9R)-9-hydroxy-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl}oxy)oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C(O[C@]1([H])C(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]

InChI Identifier

InChI=1S/C22H26O11/c1-9(23)29-8-12-15(25)17(27)18(28)21(31-12)33-22(2,3)20-16(26)14-11(30-20)6-4-10-5-7-13(24)32-19(10)14/h4-7,12,15-18,20-21,25-28H,8H2,1-3H3/t12-,15-,16-,17+,18-,20+,21+/m1/s1

InChI Key

AHCPYYIOZJJOHY-BECYNZDRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Heracleum yunngningense	JEOL database	Taniguchi, M., et al, Chem. Pharm. Bull. 53, 701 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	0.19	ALOGPS
logP	-0.52	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.11 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9640315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11465477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taniguchi, M., et al. (2005). Taniguchi, M., et al, Chem. Pharm. Bull. 53, 701 (2005). Chem. Pharm. Bull..

Showing NP-Card for yunngnoside A (NP0028069)

MOL for NP0028069 (yunngnoside A)

3D MOL for NP0028069 (yunngnoside A)

3D SDF for NP0028069 (yunngnoside A)

3D-SDF for NP0028069 (yunngnoside A)

PDB for NP0028069 (yunngnoside A)

3D PDB for NP0028069 (yunngnoside A)

SMILES for NP0028069 (yunngnoside A)

INCHI for NP0028069 (yunngnoside A)

Structure for NP0028069 (yunngnoside A)

3D Structure for NP0028069 (yunngnoside A)