[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
PubChem CID: 10098958
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C28H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUWHAGVBECTFRF-KTNHPNIZSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.374 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.458 |
| Compound Name | [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2185201076923096 |
| Inchi | InChI=1S/C28H34O11/c1-16-20(29)21(30)23(32)28(37-16)36-15-19-25(39-26(34)18-12-6-3-7-13-18)22(31)24(33)27(38-19)35-14-8-11-17-9-4-2-5-10-17/h2-13,16,19-25,27-33H,14-15H2,1H3/b11-8+/t16-,19+,20-,21+,22+,23+,24+,25+,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C/C3=CC=CC=C3)O)O)OC(=O)C4=CC=CC=C4)O)O)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 Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients