NP-MRD: Showing NP-Card for Radiatoside B (NP0057409)

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Record Information

Version

1.0

Created at

2022-04-28 02:51:19 UTC

Updated at

2022-04-28 02:51:19 UTC

NP-MRD ID

NP0057409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Radiatoside B

Description

(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl (1S,4S,4aR,7aS)-7-(hydroxymethyl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Radiatoside B is found in Argylia radiata. It was first documented in 2000 (PMID: 35476376). Based on a literature review a significant number of articles have been published on (1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl (1S,4S,4aR,7aS)-7-(hydroxymethyl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate (PMID: 35477185) (PMID: 35477184) (PMID: 35477183) (PMID: 35477182).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204512D          

 50 56  0  0  1  0            999 V2000
    5.2882   -5.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5431   -6.1863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9911   -6.7994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1841   -6.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -5.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -7.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -8.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9489   -8.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -9.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5899   -9.4233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3350   -8.6387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8870   -8.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6321   -7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0379  -10.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  6  0  0  0
  3  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 25 30  1  0  0  0  0
 28 31  1  6  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 41 42  1  0  0  0  0
 27 43  1  1  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 26 45  1  6  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 20 48  1  6  0  0  0
 19 48  1  0  0  0  0
 19 49  1  1  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

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 21 66  1  0
 42 85  1  1
 43 86  1  0
 40 83  1  1
 41 84  1  0
 38 81  1  6
 39 82  1  0
M  END


  Mrv1652304282204512D          

 50 56  0  0  1  0            999 V2000
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    4.1841   -6.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5899   -9.4233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3350   -8.6387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8870   -8.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6321   -7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -8.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379  -10.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518  -10.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998  -10.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -6.1863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6230   -5.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9556   -4.9167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9556   -4.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -4.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -2.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5267   -2.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5267   -1.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2411   -1.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9556   -1.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    0.0333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9556    0.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    1.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3845    0.8583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3845    0.0333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6701   -0.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6701   -1.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801   -0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -6.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543   -7.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -7.3423    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  6  0  0  0
  3  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  6  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 41 42  1  0  0  0  0
 27 43  1  1  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 26 45  1  6  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 20 48  1  6  0  0  0
 19 48  1  0  0  0  0
 19 49  1  1  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC[C@H]([C@@H]3CC=C(CO)[C@@H]23)C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H]2C=CO[C@H]3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O19/c32-5-10-1-2-11-13(8-44-27(16(10)11)48-29-22(40)20(38)18(36)14(6-33)45-29)26(42)47-24-12-3-4-43-28(17(12)31(9-35)25(24)50-31)49-30-23(41)21(39)19(37)15(7-34)46-30/h1,3-4,11-25,27-30,32-41H,2,5-9H2/t11-,12-,13+,14+,15-,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,27-,28-,29-,30-,31+/m0/s1

> <INCHI_KEY>
DEVYTDREILRHST-XCJHKWKISA-N

> <FORMULA>
C31H44O19

> <MOLECULAR_WEIGHT>
720.674

> <EXACT_MASS>
720.247679197

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.99312919234688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (1S,4S,4aR,7aS)-7-(hydroxymethyl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-5.429672121999999

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.425126980892468

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905000619063689

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
296.50999999999993

> <JCHEM_REFRACTIVITY>
157.43039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (1S,4S,4aR,7aS)-7-(hydroxymethyl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.871 -10.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.347 -11.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.317 -12.692   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.810 -12.372   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.334 -10.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.365  -9.763   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.793 -14.157   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.762 -15.301   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.238 -16.766   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.207 -17.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.701 -17.590   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.225 -16.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.256 -14.981   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.780 -13.516   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.719 -15.805   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.671 -18.735   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.683 -19.375   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.653 -20.519   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.887 -11.548   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.363 -10.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.117  -9.178   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.117  -7.638   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.783  -6.868   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.450  -7.638   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.783  -5.328   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.450  -4.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.450  -3.018   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.783  -2.248   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.117  -3.018   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.117  -4.558   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.783  -0.708   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.117   0.062   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.117   1.602   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.451   2.372   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.784   1.602   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.784   0.062   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.451  -0.708   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.451  -2.248   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.118  -0.708   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.118   2.372   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.451   3.912   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.784   4.682   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.985  -2.542   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.080  -3.788   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.985  -5.034   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.509  -1.077   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.003  -0.757   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.393 -11.228   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.048 -13.079   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.455 -13.706   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10   18                                                       
CONECT   18   17                                                            
CONECT   19    2   20   48   49                                             
CONECT   20   19   21   48                                                  
CONECT   21   20    1   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   43                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41                                                            
CONECT   43   27   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   26                                                       
CONECT   46   43   47                                                       
CONECT   47   46                                                            
CONECT   48   20   19                                                       
CONECT   49   19   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4S,5S,6S,10S)-2-(Hydroxymethyl)-10-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl (1S,4S,4ar,7as)-7-(hydroxymethyl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₁H₄₄O₁₉

Average Mass

720.6740 Da

Monoisotopic Mass

720.24768 Da

IUPAC Name

(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (1S,4S,4aR,7aS)-7-(hydroxymethyl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC[C@H]([C@@H]3CC=C(CO)[C@@H]23)C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H]2C=CO[C@H]3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C31H44O19/c32-5-10-1-2-11-13(8-44-27(16(10)11)48-29-22(40)20(38)18(36)14(6-33)45-29)26(42)47-24-12-3-4-43-28(17(12)31(9-35)25(24)50-31)49-30-23(41)21(39)19(37)15(7-34)46-30/h1,3-4,11-25,27-30,32-41H,2,5-9H2/t11-,12-,13+,14+,15-,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,27-,28-,29-,30-,31+/m0/s1

InChI Key

DEVYTDREILRHST-XCJHKWKISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Argylia radiata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Monoterpenoid
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-5.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	296.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.43 m³·mol⁻¹	ChemAxon
Polarizability	69.99 Å³	ChemAxon
Number of Rings	7	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

163067425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nagendra L, Boro H, Mannar V: Bacterial Infections in Diabetes. 2000. [PubMed:35476376 ]
Mungmunpuntipantip R, Wiwanitkit V: Antineutrophil cytoplasmic antibody, glomerulonephritis and inactivated SARS-CoV-2 vaccine: comment on the article by Garcia et al. ACR Open Rheumatol. 2022 Apr 27. doi: 10.1002/acr2.11438. [PubMed:35477185 ]
Zhang J, Bellocco R, Sandborgh-Englund G, Yu J, Sallberg Chen M, Ye W: Poor oral health and esophageal cancer risk: a nationwide cohort study. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694791. doi: 10.1158/1055-9965.EPI-22-0151. [PubMed:35477184 ]
Silva TCD, Santos WAD, Pinto SAG, Rocha PRD, Hurtado ECP, Bonamin LV: Phenotypic Changes in Mammary Adenocarcinoma (4T1) cells In Vitro after Treatment with Carcinosinum. Homeopathy. 2022 Apr 27. doi: 10.1055/s-0041-1740967. [PubMed:35477183 ]
Mukherjee S, Bandlamudi C, Hellmann MD, Kemel Y, Drill E, Rizvi H, Tkachuk K, Khurram A, Walsh MF, Zauderer MG, Mandelker D, Topka S, Zehir A, Srinivasan P, Esai Selvan M, Carlo MI, Cadoo KA, Latham A, Hamilton JG, Liu YL, Lipkin SM, Belhadj S, Bond GL, Gumus ZH, Klein RJ, Ladanyi M, Solit DB, Robson ME, Jones DR, Kris MG, Vijai J, Stadler ZK, Amos CI, Taylor BS, Berger MF, Rudin CM, Offit K: Germline Pathogenic Variants Impact Clinicopathology of Advanced Lung Cancer. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694787. doi: 10.1158/1055-9965.EPI-21-1287. [PubMed:35477182 ]

Showing NP-Card for Radiatoside B (NP0057409)

MOL for NP0057409 (Radiatoside B)

3D MOL for NP0057409 (Radiatoside B)

3D SDF for NP0057409 (Radiatoside B)

3D-SDF for NP0057409 (Radiatoside B)

PDB for NP0057409 (Radiatoside B)

3D PDB for NP0057409 (Radiatoside B)

SMILES for NP0057409 (Radiatoside B)

INCHI for NP0057409 (Radiatoside B)

Structure for NP0057409 (Radiatoside B)

3D Structure for NP0057409 (Radiatoside B)