NP-MRD: Showing NP-Card for arenariumoside II (NP0038090)

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Record Information

Version

2.0

Created at

2021-06-20 20:52:25 UTC

Updated at

2021-06-30 00:10:41 UTC

NP-MRD ID

NP0038090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arenariumoside II

Provided By

JEOL Database JEOL Logo

Description

Arenariumoside II belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. arenariumoside II is found in Helichrysum arenarium L. arenariumoside II was first documented in 2009 (Morikawa, T., et al.). Based on a literature review very few articles have been published on Arenariumoside II.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122523D          

 74 78  0  0  0  0            999 V2000
   -0.0920    4.8487   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    4.4650   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    5.4360   -2.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7482    4.7275   -3.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2108    4.2894   -3.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    4.6390   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    4.2197   -2.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    3.4551   -3.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983    3.0687   -3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    3.1027   -4.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    3.5231   -4.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    3.6330   -4.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    2.7336   -3.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.4403   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4323    2.0577   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 52  1  0  0  0  0
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -0.0920    4.8487   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    4.4650   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
 18 42  2  0
 15 16  1  0
 22 23  1  0
 20 19  1  0
 27 28  1  0
 25 24  1  0
  4 45  1  6
  6 46  1  0
  7 47  1  0
 10 49  1  0
 11 50  1  0
  9 48  1  0
 14 51  1  0
 17 53  1  0
  3 43  1  0
  3 44  1  0
 20 54  1  6
 36 69  1  1
 37 70  1  0
 38 71  1  6
 39 72  1  0
 40 73  1  1
 41 74  1  0
 23 56  1  0
 23 57  1  0
 22 55  1  6
 29 62  1  0
 25 58  1  6
 30 63  1  1
 31 64  1  0
 32 65  1  6
 33 66  1  0
 34 67  1  1
 35 68  1  0
 28 60  1  0
 28 61  1  0
 27 59  1  6
 16 52  1  0
M  END


  Mrv1652306202122523D          

 74 78  0  0  0  0            999 V2000
   -0.0920    4.8487   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    4.4650   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    5.4360   -2.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7482    4.7275   -3.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2108    4.2894   -3.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    4.6390   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    4.2197   -2.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    3.4551   -3.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983    3.0687   -3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    3.1027   -4.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    3.5231   -4.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    3.6330   -4.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    2.7336   -3.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.4403   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    0.4563   -2.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.7991   -3.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2594    2.3296    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    2.3722    1.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8904    1.0499    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    0.9896    2.3678 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4174   -0.4913    2.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3791   -1.1196    3.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -2.4113    2.8565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4187   -2.2955    1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -3.5603    1.0224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4281   -3.3082   -0.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4088   -2.7548   -1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -4.2604    1.9351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3006   -5.5643    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -4.3879    3.3487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4249   -4.9354    4.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -3.0316    3.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6618   -3.2118    5.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    1.7574    3.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1103    1.7763    4.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    3.1968    3.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2266    3.8921    4.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    3.2486    2.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0484    4.6317    2.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    3.0542   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    5.8188   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8501   -0.0303   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9117    1.4231    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.9815    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.5989    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -3.0145    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -4.1758    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -4.2294   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -2.5830   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -3.4096   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8155   -5.9918    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0772   -4.8119    5.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.3719    4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -2.3370    5.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    1.2943    4.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    2.4273    5.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    3.7323    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    4.7246    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    2.9094    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    4.6569    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 18 17  1  0  0  0  0
  5  6  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 20 40  1  0  0  0  0
 40 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 22  1  0  0  0  0
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 36 37  1  0  0  0  0
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 40 41  1  0  0  0  0
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  6  7  1  0  0  0  0
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 13 12  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  2  1  2  0  0  0  0
 15 17  2  0  0  0  0
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 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 27 59  1  6  0  0  0
 16 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C([H])C(O[H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-9-18-21(33)23(35)25(37)27(42-18)40-16-6-12(30)5-15-19(16)13(31)7-14(39-15)10-1-3-11(29)4-2-10/h1-6,14,17-18,20-30,32-37H,7-9H2/t14-,17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

> <INCHI_KEY>
QNZZFAKZCZFNLY-DZRUCDJSSA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.538

> <EXACT_MASS>
596.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.12482623914049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.8537956886666658

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47947729757043

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.802481106680932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
135.84750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -0.0920    4.8487   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    4.4650   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    5.4360   -2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    4.7275   -3.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2108    4.2894   -3.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    4.6390   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    4.2197   -2.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    3.4551   -3.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983    3.0687   -3.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    3.1027   -4.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    3.5231   -4.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4174   -0.4913    2.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3006   -5.5643    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4249   -4.9354    4.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9281   -4.1758    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -4.2294   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3798    2.9094    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    4.6569    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.092   4.849  -0.286  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.053   4.465  -1.452  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.188   5.436  -2.593  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.748   4.728  -3.818  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.211   4.289  -3.802  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.109   4.639  -2.782  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.442   4.220  -2.829  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.891   3.455  -3.897  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.198   3.069  -3.897  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.030   3.103  -4.926  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.699   3.523  -4.880  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.117   3.633  -4.181  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.328   2.734  -3.167  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.672   1.440  -3.558  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.861   0.456  -2.595  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.168  -0.799  -3.028  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.729   0.749  -1.242  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.432   2.058  -0.847  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.259   2.330   0.485  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.508   2.372   1.202  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.890   1.050   1.576  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.084   0.990   2.368  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.417  -0.491   2.601  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.379  -1.120   3.364  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.034  -2.411   2.857  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.419  -2.296   1.576  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.027  -3.560   1.022  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.428  -3.308  -0.371  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.409  -2.755  -1.261  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.012  -4.260   1.935  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.301  -5.564   1.440  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.583  -4.388   3.349  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.425  -4.935   4.213  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.052  -3.032   3.865  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.662  -3.212   5.153  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.897   1.757   3.680  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.110   1.776   4.439  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.493   3.197   3.364  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.227   3.892   4.595  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.271   3.249   2.450  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.048   4.632   2.126  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.223   3.054  -1.810  0.00  0.00           C+0
HETATM   43  H   UNK     0       0.819   5.819  -2.802  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.818   6.277  -2.290  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.674   5.445  -4.647  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.803   5.238  -1.927  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.127   4.490  -2.030  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.358   2.520  -4.683  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.369   2.507  -5.768  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.031   3.240  -5.692  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.767   1.191  -4.612  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.214  -1.413  -2.259  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.850  -0.030  -0.493  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.287   2.828   0.573  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.912   1.423   1.791  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.542  -0.982   1.628  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.355  -0.599   3.156  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.949  -3.014   2.792  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.928  -4.176   0.899  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.050  -4.229  -0.824  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.390  -2.583  -0.314  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.130  -3.410  -1.320  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.926  -3.692   1.972  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.816  -5.992   2.156  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.408  -5.112   3.364  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.077  -4.812   5.120  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.189  -2.372   4.020  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.038  -2.337   5.381  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.124   1.294   4.306  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.947   2.427   5.153  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.334   3.732   2.906  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.789   4.725   4.319  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.380   2.909   2.992  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.449   4.657   1.342  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   42    3    1                                                  
CONECT    3    2    4   43   44                                             
CONECT    4    5    3   12   45                                             
CONECT    5    6    4   11                                                  
CONECT    6    5    7   46                                                  
CONECT    7    8    6   47                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   48                                                       
CONECT   10    8   11   49                                                  
CONECT   11   10    5   50                                                  
CONECT   12   13    4                                                       
CONECT   13   14   42   12                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   52                                                       
CONECT   17   18   15   53                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   40   21   19   54                                             
CONECT   21   22   20                                                       
CONECT   22   36   21   23   55                                             
CONECT   23   24   22   56   57                                             
CONECT   24   23   25                                                       
CONECT   25   34   26   24   58                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   59                                             
CONECT   28   29   27   60   61                                             
CONECT   29   28   62                                                       
CONECT   30   32   27   31   63                                             
CONECT   31   30   64                                                       
CONECT   32   34   30   33   65                                             
CONECT   33   32   66                                                       
CONECT   34   25   32   35   67                                             
CONECT   35   34   68                                                       
CONECT   36   38   22   37   69                                             
CONECT   37   36   70                                                       
CONECT   38   40   36   39   71                                             
CONECT   39   38   72                                                       
CONECT   40   20   38   41   73                                             
CONECT   41   40   74                                                       
CONECT   42   13    2   18                                                  
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
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   -0.3006   -5.5643    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1103    1.7763    4.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2867    2.8276    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    1.4231    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.9815    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.5989    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -3.0145    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -4.1758    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -4.2294   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -2.5830   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -3.4096   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -3.6917    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -5.9918    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -5.1120    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -4.8119    5.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.3719    4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -2.3370    5.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    1.2943    4.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    2.4273    5.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    3.7323    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    4.7246    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    2.9094    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    4.6569    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 13 14  2  0
 14 15  1  0
 18 17  1  0
  5  6  2  0
  8 10  1  0
 13 42  1  0
  4  5  1  0
 10 11  2  0
 11  5  1  0
 20 40  1  0
 40 38  1  0
 38 36  1  0
 36 22  1  0
 22 21  1  0
 21 20  1  0
 36 37  1  0
 38 39  1  0
 40 41  1  0
 23 24  1  0
  6  7  1  0
  8  9  1  0
 13 12  1  0
 42  2  1  0
  2  3  1  0
  3  4  1  0
  4 12  1  0
  2  1  2  0
 15 17  2  0
 18 19  1  0
 25 34  1  0
 34 32  1  0
 32 30  1  0
 30 27  1  0
 27 26  1  0
 26 25  1  0
 30 31  1  0
 32 33  1  0
 34 35  1  0
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 15 16  1  0
 22 23  1  0
 20 19  1  0
 27 28  1  0
 25 24  1  0
  4 45  1  6
  6 46  1  0
  7 47  1  0
 10 49  1  0
 11 50  1  0
  9 48  1  0
 14 51  1  0
 17 53  1  0
  3 43  1  0
  3 44  1  0
 20 54  1  6
 36 69  1  1
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 34 67  1  1
 35 68  1  0
 28 60  1  0
 28 61  1  0
 27 59  1  6
 16 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₅

Average Mass

596.5380 Da

Monoisotopic Mass

596.17412 Da

IUPAC Name

(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C([H])C(O[H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2C(=O)C1([H])[H]

InChI Identifier

InChI=1S/C27H32O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-9-18-21(33)23(35)25(37)27(42-18)40-16-6-12(30)5-15-19(16)13(31)7-14(39-15)10-1-3-11(29)4-2-10/h1-6,14,17-18,20-30,32-37H,7-9H2/t14-,17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

InChI Key

QNZZFAKZCZFNLY-DZRUCDJSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Helichrysum arenarium	JEOL database	Morikawa, T., et al, Chem. Pharm. Bull. 57, 361 (2009)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-5-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Chromane
1-benzopyran
Benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Alcohol
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	-0.92	ALOGPS
logP	-1.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.85 m³·mol⁻¹	ChemAxon
Polarizability	58.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

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

42603438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morikawa, T., et al. (2009). Morikawa, T., et al, Chem. Pharm. Bull. 57, 361 (2009). Chem. Pharm. Bull..

Showing NP-Card for arenariumoside II (NP0038090)

MOL for NP0038090 (arenariumoside II)

3D MOL for NP0038090 (arenariumoside II)

3D SDF for NP0038090 (arenariumoside II)

3D-SDF for NP0038090 (arenariumoside II)

PDB for NP0038090 (arenariumoside II)

3D PDB for NP0038090 (arenariumoside II)

SMILES for NP0038090 (arenariumoside II)

INCHI for NP0038090 (arenariumoside II)

Structure for NP0038090 (arenariumoside II)

3D Structure for NP0038090 (arenariumoside II)