3,6-dihydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID: 163029492
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,6-dihydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICWFJNMXUFYHBV-GNLYSGSASA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.34 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.341 |
| Compound Name | 3,6-dihydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.972029600000001 |
| Inchi | InChI=1S/C22H22O10/c1-9-16(24)18(26)20(28)22(30-9)32-15-8-14-12(7-13(15)23)17(25)19(27)21(31-14)10-3-5-11(29-2)6-4-10/h3-9,16,18,20,22-24,26-28H,1-2H3/t9-,16-,18+,20+,22-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients