3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
PubChem CID: 162957574
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEKUVLQNKPXSOY-ZWDDJUBUSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.12 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.949 |
| Compound Name | 3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.248856 |
| Inchi | InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7-,16+,17-,18-,21+/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Squarrosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Litsea Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients