| Phytochemical Name : Specioside |
| PCNDIDS0138 |
| Pubchem CID : 11948661 |
| Molecular formula: C24H28O12 |
| 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 |
Synonymes : Specioside|72514-90-0|6-O-(p-Coumaroyl)catalpol|CHEMBL2332355|[(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|[(1aS)-1a,1balpha,2,5aalpha,6,6abeta-Hexahydro-1abeta-hydroxymethyl-6alpha-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside|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|C24H28O12|(-)-Specioside;6-O-(E)-p-Coumaroylcatalpol|CHEBI:181647|DTXSID801318410|BDBM50429455|AKOS040762362|NCGC00347822-02|3-(4-Hydroxyphenyl)propenoic acid (1aS)-1abeta-(hydroxymethyl)-2alpha-(beta-D-glucopyranosyloxy)-1abeta,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-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)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester, (2E)- |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 2.390 |
| Log Po/w (XLOGP3) : -0.910 |
| Log Po/w (WLOGP) : -1.730 |
| Log Po/w (MLOGP) : -1.800 |
| Log Po/w (SILICOS-IT) : -1.260 |
| Consensus Log Po/w : -0.660 |

