(2S,3S)-3-ethyl-5,7-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 25243492
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-3-ethyl-5,7-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C17H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQDSCOMPNVFHRV-ILMOZJESSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.012 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.145 |
| Compound Name | (2S,3S)-3-ethyl-5,7-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 386.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1547330444444452 |
| Inchi | InChI=1S/C17H22O10/c1-2-7-12(21)11-8(20)3-6(19)4-9(11)25-16(7)27-17-15(24)14(23)13(22)10(5-18)26-17/h3-4,7,10,13-20,22-24H,2,5H2,1H3/t7-,10-,13-,14+,15-,16+,17+/m1/s1 |
| Smiles | CC[C@H]1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)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 Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients