[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroxy-4-methoxyphenyl]-(3,5-dihydroxyphenyl)methanone
PubChem CID: 5319218
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroxy-4-methoxyphenyl]-(3,5-dihydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLVIWTXNNUETST-WQANXHIZSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.165 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.621 |
| Compound Name | [2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroxy-4-methoxyphenyl]-(3,5-dihydroxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.867932696551725 |
| Inchi | InChI=1S/C19H20O10/c1-27-11-5-12(23)15(16(24)8-2-9(21)4-10(22)3-8)13(6-11)28-19-18(26)17(25)14(7-20)29-19/h2-6,14,17-23,25-26H,7H2,1H3/t14-,17-,18+,19+/m0/s1 |
| Smiles | COC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)C(=O)C3=CC(=CC(=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients