Licuraside
PubChem CID: 14282455
Connections displayed (default: 10).
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| Compound Synonyms | Licraside, Licuraside, 29913-71-1, Liquirazide, Licurazid, UNII-3UT49C2OHM, 3UT49C2OHM, CHEMBL1940910, 2-Propen-1-one, 1-(4-((2-o-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-2-hydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, (E)-1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(4-(((2S,3R,4S,5S,6R)-3-(((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, HY-N6987, BDBM50362888, AKOS040741953, DA-64966, MS-30069, CS-0101434, D84916, Q27258053, 2-PROPEN-1-ONE, 1-(4-((2-O-D-APIO-.BETA.-D-FURANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-HYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-, 2-Propen-1-one,1-[4-[(2-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-2-hydroxyphenyl]-3-(4-hydroxyphenyl)-, (2E)- |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P15121, P18031 |
| Iupac Name | (E)-1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Target Id | NPT41 |
| Xlogp | 0.1 |
| Molecular Formula | C26H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIZFPXZQERMCLE-KVFWHIKKSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.173 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.032 |
| Compound Name | Licuraside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9813729076923097 |
| Inchi | InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)O)O)CO)O)O)O)(CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all