Ligurobustoside M
PubChem CID: 10371226
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| Compound Synonyms | LIGUROBUSTOSIDE M, (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R,6S)-6-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-4-yl)oxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-6-methyloxane-3,4,5-triol, CHEMBL448458, 583058-06-4 |
|---|---|
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C26H40O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZNQCWWNVMGWAG-MWLFWLFYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.245 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.28 |
| Compound Name | Ligurobustoside M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.365156882926833 |
| Inchi | InChI=1S/C26H40O15/c1-10-15(29)17(31)19(33)25(37-10)40-22-11(2)38-26(20(34)18(22)32)41-23-16(30)14(9-27)39-24(21(23)35)36-8-7-12-3-5-13(28)6-4-12/h3-6,10-11,14-35H,7-9H2,1-2H3/t10-,11-,14+,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OCCC4=CC=C(C=C4)O)CO)O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colchicum Robustum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ligustrum Nepalense (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ligustrum Obtusifolium (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ligustrum Perrottetii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ligustrum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ligustrum Sinense (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ligustrum Vulgare (Plant) Rel Props:Reference: