NP-MRD: Showing NP-Card for Calycanthoside (NP0138750)

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Record Information

Version

2.0

Created at

2022-06-29 18:34:28 UTC

Updated at

2022-06-29 18:34:28 UTC

NP-MRD ID

NP0138750

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calycanthoside

Description

Calycanthoside belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Calycanthoside is found in Eleutherococcus senticosus, Boeremia exigua and Salsola laricifolia. It was first documented in 2013 (PMID: 23421779). Based on a literature review very few articles have been published on Calycanthoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292220342D          

 27 29  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 19 26  1  6  0  0  0
 18 27  1  1  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.1293   -2.2409    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -1.7722    1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -1.2608    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.2242    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.7194    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -0.6805    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -0.1797   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    0.2699   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    0.7394   -2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    0.2131   -1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -0.2565   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -0.2906   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.1926   -2.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    1.5831   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.7925   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.8337   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.1921   -0.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0542   -0.3244    0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    0.5278    0.8653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9444    0.2059    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    1.0942    2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    0.3424   -0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8252    1.4471   -0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   -0.0551   -1.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0269   -1.4352   -1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    0.5908   -1.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9690    1.9708   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -2.7688    3.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -2.9408    3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -1.3776    3.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.5834    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241   -1.0425    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -0.1441   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    2.2066   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    1.7061   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.8601   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.0673    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.5647    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.8091    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    0.4368    3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    1.9614    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -0.5171   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    2.0353   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    0.2601   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -1.8964   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.2198   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    2.4583   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 12 11  2  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 26 17  1  0
  5 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 17 37  1  1
 19 38  1  1
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  1
 23 43  1  0
 24 44  1  6
 25 45  1  0
 26 46  1  6
 27 47  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
  7 33  1  0
  6 32  1  0
  4 31  1  0
M  END


  Mrv1652306292220342D          

 27 29  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 20 25  1  1  0  0  0
 19 26  1  6  0  0  0
 18 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0138750

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C2OC(=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1

> <INCHI_KEY>
IKUQEFGEUOOPGY-QSDFBURQSA-N

> <FORMULA>
C17H20O10

> <MOLECULAR_WEIGHT>
384.337

> <EXACT_MASS>
384.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.398308002442555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.1036163309999996

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1959949620177

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199885200112035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366246238

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
88.6003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14    5   15                                                       
CONECT   15   14                                                            
CONECT   16    4   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀O₁₀

Average Mass

384.3370 Da

Monoisotopic Mass

384.10565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

483-91-0

SMILES

COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C2OC(=O)C=CC2=C1

InChI Identifier

InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1

InChI Key

IKUQEFGEUOOPGY-QSDFBURQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eleutherococcus senticosus	LOTUS Database	35616633
Phoma exigua	LOTUS Database	35616633
Salsola laricifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4477108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isofraxidin-7-glucoside

METLIN ID

Not Available

PubChem Compound

5318566

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li QJ, Wang ML, Yang XS, Ma L, Hao XJ: Two new coumarin glycosides from Chimonanthus nitens. J Asian Nat Prod Res. 2013;15(3):270-5. doi: 10.1080/10286020.2012.762766. Epub 2013 Feb 19. [PubMed:23421779 ]

Showing NP-Card for Calycanthoside (NP0138750)

MOL for NP0138750 (Calycanthoside)

3D MOL for NP0138750 (Calycanthoside)

3D SDF for NP0138750 (Calycanthoside)

3D-SDF for NP0138750 (Calycanthoside)

PDB for NP0138750 (Calycanthoside)

3D PDB for NP0138750 (Calycanthoside)

SMILES for NP0138750 (Calycanthoside)

INCHI for NP0138750 (Calycanthoside)

Structure for NP0138750 (Calycanthoside)

3D Structure for NP0138750 (Calycanthoside)