(2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162900425
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUZPALUBBJZNNV-DPRDWZRASA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.507 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.358 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5493122129032266 |
| Inchi | InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)9-1-3-10(23)4-2-9/h1-6,14,16-28H,7-8H2/t14-,16+,17+,18-,19+,20+,21+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients