Compound Summary
Specioside
Compound Information
Specioside
Compound Name: | Specioside |
Compound CID: | 11948661 |
Synonyms: | Specioside 72514-90-0 CHEMBL2332355 (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yloxy-3,9-dioxatricyclo4.4.0.02,4dec-7-en-5-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate (1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyloxyoxireno4,5cyclopenta1,2-cpyran-2alpha-ylbeta-D-glucopyranoside More... |
Iupac Name: | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
InChI: | InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 |
InChIKey: | SKNVKBJSSSJNCI-UIBFFPKISA-N |
Canonical Smiles: | C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O |
Isomeric Smiles: | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
Molecular Weight: | 508.5 |
Molecular Formula: | C24H28O12 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Specioside
Molecular Weight: | 508.5 |
Molecular Formula: | C24H28O12 |
Hydrogen Bond Donor Count: | 6 |
Hydrogen Bond Acceptor Count: | 12 |
Rotatable Bond Count: | 8 |
Heavy Atom Count: | 36 |
Complexity: | 856 |
Synonyms
Specioside
| Specioside | Specioside |
|---|---|
Specioside |
72514-90-0 |
CHEMBL2332355 |
(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yloxy-3,9-dioxatricyclo4.4.0.02,4dec-7-en-5-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
(1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyloxyoxireno4,5cyclopenta1,2-cpyran-2alpha-ylbeta-D-glucopyranoside |
6-O-(p-Coumaroyl)catalpol |
C24H28O12 |
CHEBI:181647 |
BDBM50429455 |
ZINC67911244 |
MCULE-9919069241 |
NCGC00347822-02 |
beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)-6-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl |
W1756 |
3-(4-Hydroxyphenyl)propenoic acid (1aS)-1abeta-(hydroxymethyl)-2alpha-(beta-D-glucopyranosyloxy)-1abeta,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno4,5cyclopenta1,2-cpyran-6alpha-yl ester |
NCGC00347822-02_C24H28O12_2-Propenoic acid, 3-(4-hydroxyphenyl)-, (1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno4,5cyclopenta1,2-cpyran-6-yl ester, (2E)- |
Experimental Data
Specioside
| Species | Dose | Unit | Control(Avg days) | Treatment(Avg days) | Avg/Med Lifespan Change(%) | Control(Max days) | Treatment(Max days) | Max Lifespan Change(%) | Significant | Strain | Gender | PubMed | Avg/Med Lifespan Change tab |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 5.000000000000000 | umol/L | 17.250000000000000 | 18.800000000000000 | 8.900000000000000 | S | N2 | 25619942 | Active | ||||
| Caenorhabditis elegans | 50.000000000000000 | umol/L | 17.250000000000000 | 19.300000000000000 | 11.880000000000000 | S | N2 | 25619942 | Active | ||||
| Caenorhabditis elegans | 25.000000000000000 | umol/L | 17.250000000000000 | 19.920000000000000 | 15.470000000000000 | S | N2 | 25619942 | Active |
Experimental Data Visualization
Specioside
Statistics Data
Specioside
| Species | Avg/Med Lifespan Change(%) | Max Lifespan Change(%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 15.470000000000000 | 1 | 3 |
Statistics Data Visualization
Specioside
