Lucidumoside C
PubChem CID: 10793430
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| Compound Synonyms | Lucidumoside C, CHEBI:66596, methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-2-oxoethyl}-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate, 354553-73-4, methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate, methyl (2S,3E,4S)-4-(2-(2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy)-2-oxoethyl)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate, methyl (4S,5E,6S)-4-(2-(2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy)-2-oxoethyl)-5-ethylidene-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4H-pyran-3-carboxylate, AKOS040763751, Q27135211 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C27H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDLNVCALMXCDOJ-QUVQPCEGSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.713 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.958 |
| Compound Name | Lucidumoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2988328829268307 |
| Inchi | InChI=1S/C27H36O14/c1-4-14-15(9-21(31)38-12-20(37-5-2)13-6-7-17(29)18(30)8-13)16(25(35)36-3)11-39-26(14)41-27-24(34)23(33)22(32)19(10-28)40-27/h4,6-8,11,15,19-20,22-24,26-30,32-34H,5,9-10,12H2,1-3H3/b14-4+/t15-,19+,20?,22+,23-,24+,26-,27-/m0/s1 |
| Smiles | CCOC(COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C/C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients