(2S,5S)-2-[3-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44257180
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| Compound Synonyms | SCHEMBL4743857, LMPK12020249 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5S)-2-[3-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJMWYFHXJWRHQH-JBYFCWDXSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.63 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.532 |
| Compound Name | (2S,5S)-2-[3-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.153528000000001 |
| Inchi | InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14?,17?,18-,19?,20?,22-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1O[C@H]2C(C([C@@H](C(O2)CO)O)O)O)C3CCC4=C(O3)C=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Auriculaeformis (Plant) Rel Props:Source_db:cmaup_ingredients