Hyperinone
PubChem CID: 21578953
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| Compound Synonyms | Hyperinone, [3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-phenylmethanone, (3,5-dihydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)phenyl)-phenylmethanone, CHEMBL469430 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-phenylmethanone |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C19H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZLOXVHOHPOUQD-SFKBXODTSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -1.979 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.076 |
| Compound Name | Hyperinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2950270888888897 |
| Inchi | InChI=1S/C19H20O8/c20-8-13-16(24)17(25)18(26)19(27-13)14-11(21)6-10(7-12(14)22)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2/t13-,16-,17+,18-,19+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all