7-hydroxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]chromen-4-one
PubChem CID: 21575181
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| Compound Synonyms | CHEMBL2164957 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-hydroxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C19H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNAWIROIUUOCKL-QFCJRACASA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -1.667 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.197 |
| Compound Name | 7-hydroxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7216161142857143 |
| Inchi | InChI=1S/C19H24O9/c1-8(27-19-18(25)17(24)16(23)14(7-20)28-19)3-10-5-11(21)6-13-15(10)12(22)4-9(2)26-13/h4-6,8,14,16-21,23-25H,3,7H2,1-2H3/t8?,14-,16-,17+,18-,19-/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(C)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 Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients