6-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID: 44559262
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL519071 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LORQHSFIQJBWBT-DKVFDIBASA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.981 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.549 |
| Compound Name | 6-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.444529600000001 |
| Inchi | InChI=1S/C22H22O10/c1-9-20(27)13(25)8-18(30-9)32-22-14(26)7-17-19(21(22)28)12(24)6-15(31-17)10-3-4-11(23)16(5-10)29-2/h3-7,9,13,18,20,23,25-28H,8H2,1-2H3/t9-,13+,18-,20+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](C[C@@H](O1)OC2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients