(2R,3S,4R,5S)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]oxane-3,4,5-triol
PubChem CID: 163004866
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4R,5S)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZVKVKGBUIREFM-WOCWYEKDSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.617 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.324 |
| Compound Name | (2R,3S,4R,5S)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8773062965517244 |
| Inchi | InChI=1S/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2/t14-,15-,18+,19-,20+/m0/s1 |
| Smiles | C1CC2=C(C=C(C=C2O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O)O)O[C@@H]1C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thlaspi Arvense (Plant) Rel Props:Source_db:cmaup_ingredients