NP-MRD: Showing NP-Card for salidroside (NP0030125)

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Record Information

Version

2.0

Created at

2021-06-19 21:33:58 UTC

Updated at

2024-09-03 04:16:38 UTC

NP-MRD ID

NP0030125

Natural Product DOI

https://doi.org/10.57994/0742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salidroside

Provided By

JEOL Database JEOL Logo

Description

MCULE-2183594330 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. salidroside is found in Asystasia gangetica L. , Croton chilensis, Fernandoa adenophylla, Fraxinus excelsior , Hydrangea chinensis, Hypericum erectum Thunb., Isoplexis chalcantha, Isoplexis sceptrum, Ligustrum lucidum , Peperomia sui, Perovskia scrophularifolia, Phillyrea latifolia , Phlomis spinidens, Pimpinella anisum L. , Plantago australis, Plantago coronopus , Rhodiola crenulata (HOOK.f.et Thoms.) H.OHBA, Rhodiola heterodonta, Rhodiola kirilowii, Rhodiola rosea , Rhodiola sachalinensis , Rhodiola species, Rodiola algida, Rodiola coccinea, Rodiola crenulata, Rodiola himalansis, Rodiola kirilowii, Rodiola quadrifida, Rodiola sacra, Rodiola subopposita, Rohdea juparensis, Rohdea jyunnanensis, Salix daphnoides, Salix purpurea , Salix triandra, Scrophularia amplexicaulis, Stachys lanata, Strychnos nux-vomica , Vaccinium vitis-idaea , Veronica beccabunga and Clerodendrum inerme . salidroside was first documented in 2006 (Yousef, G. G., et al.). Based on a literature review very few articles have been published on MCULE-2183594330.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123333D          

 44 45  0  0  0  0            999 V2000
   -2.4294   -3.8640   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -3.4401   -1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -3.1657   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -2.7441    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.4292    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.5361    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -2.1836    2.6058 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8276   -0.7752    2.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9530   -0.7798    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.5301    1.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5942    1.3785    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.7065    0.5856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0300    3.5433   -0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1562    3.5062    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    2.6684   -0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9763    3.9692   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    1.7283    0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5572    1.6018   -0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    0.3600    0.6500 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7578   -0.4579    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -2.9558    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2321   -3.5891   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 17 19  1  0  0  0  0
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 14 36  1  0  0  0  0
  5 27  1  0  0  0  0
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  4 26  1  0  0  0  0
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  1 23  1  0  0  0  0
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  1 25  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.4294   -3.8640   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -3.4401   -1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -3.1657   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -2.7441    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.4292    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.5361    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -2.1836    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.7752    2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.7798    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.5301    1.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5942    1.3785    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.7065    0.5856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0300    3.5433   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    3.5062    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7530   -3.2698   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123333D          

 44 45  0  0  0  0            999 V2000
   -2.4294   -3.8640   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -3.4401   -1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -3.1657   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8276   -0.7752    2.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9530   -0.7798    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.5301    1.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030125

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O7/c1-20-10-4-2-9(3-5-10)6-7-21-15-14(19)13(18)12(17)11(8-16)22-15/h2-5,11-19H,6-8H2,1H3/t11-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
PPMFGYVKUDCWRQ-UXXRCYHCSA-N

> <FORMULA>
C15H22O7

> <MOLECULAR_WEIGHT>
314.334

> <EXACT_MASS>
314.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.076407923238506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.43394965766666604

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200250835140324

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210972362376072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411880946

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
76.50540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.4294   -3.8640   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -3.4401   -1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -3.1657   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -2.7441    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.4292    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.5361    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -2.1836    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.7752    2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.7798    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.5301    1.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5942    1.3785    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.7065    0.5856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0300    3.5433   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    3.5062    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    2.6684   -0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9763    3.9692   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    1.7283    0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5572    1.6018   -0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    0.3600    0.6500 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7578   -0.4579    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -2.9558    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -3.2698   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -4.0378   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -4.8079   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -3.0878   -3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -2.6586    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -2.1010    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -2.9289    2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -2.2564    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.0567    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -0.4757    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.9396    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    3.1414    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    3.1390   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    4.5879   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.5579    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    2.3143   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.8238   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    2.1648    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    0.8688   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -0.1457   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -1.2712    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -3.0349    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -3.5891   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 17 19  1  0
 19 10  1  0
  5  6  1  0
 10 11  1  0
  6 21  2  0
 11 12  1  0
 21 22  1  0
 12 15  1  0
 22  3  2  0
 15 17  1  0
  3  4  1  0
  4  5  2  0
  3  2  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
  8  9  1  0
 19 20  1  0
  2  1  1  0
 17 18  1  0
 15 16  1  0
 12 13  1  0
 18 40  1  0
 17 39  1  1
 16 38  1  0
 15 37  1  6
 10 32  1  1
 19 41  1  6
 20 42  1  0
 13 34  1  0
 13 35  1  0
 12 33  1  1
 14 36  1  0
  5 27  1  0
 21 43  1  0
 22 44  1  0
  4 26  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  1 23  1  0
  1 24  1  0
  1 25  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      -2.429  -3.864  -3.128  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.006  -3.440  -1.900  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.143  -3.166  -0.875  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.755  -2.744   0.307  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.992  -2.429   1.435  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.597  -2.536   1.395  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.236  -2.184   2.606  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.828  -0.775   2.520  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.953  -0.780   1.636  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.507   0.530   1.468  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.594   1.379   0.776  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.122   2.707   0.586  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.030   3.543  -0.088  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.156   3.506   0.710  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.400   2.668  -0.262  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.976   3.969  -0.386  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.420   1.728   0.384  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.557   1.602  -0.485  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.800   0.360   0.650  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.758  -0.458   1.341  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.014  -2.956   0.207  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.753  -3.270  -0.921  0.00  0.00           C+0
HETATM   23  H   UNK     0      -3.244  -4.038  -3.837  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.888  -4.808  -3.005  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.782  -3.088  -3.549  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.838  -2.659   0.350  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.498  -2.101   2.339  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.034  -2.929   2.717  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.392  -2.256   3.502  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.073  -0.057   2.180  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.177  -0.476   3.515  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.736   0.940   2.461  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.319   3.141   1.575  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.771   3.139  -1.072  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.333   4.588  -0.202  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.338   2.558   0.857  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.175   2.314  -1.276  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.857   3.824  -0.788  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.807   2.165   1.314  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.086   0.869  -0.108  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.590  -0.146  -0.301  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.271  -1.271   1.583  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.097  -3.035   0.150  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.232  -3.589  -1.817  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1                                                       
CONECT    3   22    4    2                                                  
CONECT    4    3    5   26                                                  
CONECT    5    6    4   27                                                  
CONECT    6    5   21    7                                                  
CONECT    7    6    8   28   29                                             
CONECT    8    7    9   30   31                                             
CONECT    9   10    8                                                       
CONECT   10   19   11    9   32                                             
CONECT   11   10   12                                                       
CONECT   12   11   15   13   33                                             
CONECT   13   14   12   34   35                                             
CONECT   14   13   36                                                       
CONECT   15   12   17   16   37                                             
CONECT   16   15   38                                                       
CONECT   17   19   15   18   39                                             
CONECT   18   17   40                                                       
CONECT   19   17   10   20   41                                             
CONECT   20   19   42                                                       
CONECT   21    6   22   43                                                  
CONECT   22   21    3   44                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

RDKit          3D

44 45  0  0  0  0  0  0  0  0999 V2000
   -2.4294   -3.8640   -3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -3.4401   -1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -3.1657   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -2.7441    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.4292    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.5361    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -2.1836    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.7752    2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -0.7798    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.5301    1.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5942    1.3785    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.7065    0.5856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0300    3.5433   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    3.5062    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    2.6684   -0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9763    3.9692   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    1.7283    0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5572    1.6018   -0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    0.3600    0.6500 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7578   -0.4579    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -2.9558    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -3.2698   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -4.0378   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -4.8079   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -3.0878   -3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -2.6586    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -2.1010    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -2.9289    2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -2.2564    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.0567    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -0.4757    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.9396    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    3.1414    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    3.1390   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    4.5879   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.5579    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    2.3143   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    3.8238   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    2.1648    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    0.8688   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -0.1457   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -1.2712    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -3.0349    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -3.5891   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 17 19  1  0
 19 10  1  0
  5  6  1  0
 10 11  1  0
  6 21  2  0
 11 12  1  0
 21 22  1  0
 12 15  1  0
 22  3  2  0
 15 17  1  0
  3  4  1  0
  4  5  2  0
  3  2  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
  8  9  1  0
 19 20  1  0
  2  1  1  0
 17 18  1  0
 15 16  1  0
 12 13  1  0
 18 40  1  0
 17 39  1  1
 16 38  1  0
 15 37  1  6
 10 32  1  1
 19 41  1  6
 20 42  1  0
 13 34  1  0
 13 35  1  0
 12 33  1  1
 14 36  1  0
  5 27  1  0
 21 43  1  0
 22 44  1  0
  4 26  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₇

Average Mass

314.3340 Da

Monoisotopic Mass

314.13655 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H22O7/c1-20-10-4-2-9(3-5-10)6-7-21-15-14(19)13(18)12(17)11(8-16)22-15/h2-5,11-19H,6-8H2,1H3/t11-,12-,13+,14-,15-/m1/s1

InChI Key

PPMFGYVKUDCWRQ-UXXRCYHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	yupingfu424@163.com	Not Available	Not Available	2023-07-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asystasia gangetica L.	Plant	KNApSAcK
Croton chilensis	Plant	KNApSAcK
Fernandoa adenophylla	Plant	KNApSAcK
Fraxinus excelsior	Plant	KNApSAcK
Hydrangea chinensis	Plant	KNApSAcK
Hypericum erectum	Plant	KNApSAcK
Isoplexis chalcantha	Plant	KNApSAcK
Isoplexis sceptrum	Plant	KNApSAcK
Ligustrum lucidum	Plant	KNApSAcK
Olea europaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Peperomia sui	Plant	KNApSAcK
Perovskia scrophularifolia	Plant	KNApSAcK
Phillyrea latifolia	Plant	KNApSAcK
Phlomis spinidens	Plant	KNApSAcK
Pimpinella anisum	Plant	KNApSAcK
Plantago australis	Plant	KNApSAcK
Plantago coronopus	Plant	KNApSAcK
Rhodiola crenulata (HOOK.f.et Thoms.) H.OHBA	Plant	KNApSAcK
Rhodiola heterodonta	LOTUS Database	35616633
Rhodiola kirilowii	Plant	KNApSAcK
Rhodiola rosea	Plant	KNApSAcK
Rhodiola sachalinensis	Plant	KNApSAcK
Rhodiola species	JEOL database	Yousef, G. G., et al, Phytochemistry 67, 2380 (2006)
Rodiola algida	-	KNApSAcK
Rodiola coccinea	-	KNApSAcK
Rodiola crenulata	-	KNApSAcK
Rodiola himalansis	-	KNApSAcK
Rodiola kirilowii	-	KNApSAcK
Rodiola quadrifida	-	KNApSAcK
Rodiola sacra	-	KNApSAcK
Rodiola subopposita	-	KNApSAcK
Rohdea juparensis	Plant	KNApSAcK
Rohdea jyunnanensis	Plant	KNApSAcK
Salix daphnoides	Plant	KNApSAcK
Salix purpurea	Plant	KNApSAcK
Salix triandra	Plant	KNApSAcK
Scrophularia amplexicaulis	Plant	KNApSAcK
Stachys lanata	Plant	KNApSAcK
Strychnos nux-vomica L.	Plant	KNApSAcK
Vaccinium vitis-idaea	Plant	KNApSAcK
Veronica beccabunga	Plant	KNApSAcK
Volkameria inermis	Plant	KNApSAcK

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

O-glycosyl compound
Tyrosol derivative
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.27	ALOGPS
logP	-0.43	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.51 m³·mol⁻¹	ChemAxon
Polarizability	32.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

20046333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13924389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yousef, G. G., et al. (2006). Yousef, G. G., et al, Phytochemistry 67, 2380 (2006). Phytochem..

Showing NP-Card for salidroside (NP0030125)

MOL for NP0030125 (salidroside)

3D MOL for NP0030125 (salidroside)

3D SDF for NP0030125 (salidroside)

3D-SDF for NP0030125 (salidroside)

PDB for NP0030125 (salidroside)

3D PDB for NP0030125 (salidroside)

SMILES for NP0030125 (salidroside)

INCHI for NP0030125 (salidroside)

Structure for NP0030125 (salidroside)

3D Structure for NP0030125 (salidroside)