Cornuside
PubChem CID: 131348
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| Compound Synonyms | Cornuside, 131189-57-6, comuside, methyl (2R,3S,4R)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, DTXSID20156937, Cornuside I, 2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-((3,4,5-trihydroxybenzoyl)oxy)ethyl)-, methyl ester, (2S-(2alpha,3beta,4beta))-, Cornuside-I, methyl (2R,3S,4R)-3-ethenyl-4-(2-(3,4,5-trihydroxybenzoyl)oxyethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylate, Methyl 3-ethenyl-2-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4-(2-(3,4,5-trihydroxybenzoyloxy)ethyl)-3,4-dihydro-2H-pyran-5-carboxylic acid, Methyl 3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[2-(3,4,5-trihydroxybenzoyloxy)ethyl]-3,4-dihydro-2H-pyran-5-carboxylic acid, MFCD21606970, DTXCID5079428, METHYL (4R,5S,6R)-5-ETHENYL-6-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-[2-(3,4,5-TRIHYDROXYBENZOYLOXY)ETHYL]-5,6-DIHYDRO-4H-PYRAN-3-CARBOXYLATE |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2R,3S,4R)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C24H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMTKSCGLXONVGL-ZEIULZLQSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.758 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.197 |
| Compound Name | Cornuside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.461980105263159 |
| Inchi | InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16+,18+,19-,20+,23+,24-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@@H]([C@H]([C@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients