[2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
PubChem CID: 162893377
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KREPPVUFKQQVNS-WZEISIENSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.221 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.167 |
| Compound Name | [2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 554.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.109797600000004 |
| Inchi | InChI=1S/C29H30O11/c30-16-21-24(33)25(34)26(40-23(32)14-13-18-8-2-1-3-9-18)27(39-21)38-20-11-5-4-10-19(20)17-37-28(35)29(36)15-7-6-12-22(29)31/h1-5,7-11,13-15,21,24-27,30,33-34,36H,6,12,16-17H2/b14-13+/t21-,24-,25+,26-,27-,29-/m1/s1 |
| Smiles | C1CC(=O)[C@](C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients