3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID: 162954732
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLQFMBLUUSGXQY-NPQVZWJISA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.038 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.199 |
| Compound Name | 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.18601127878788 |
| Inchi | InChI=1S/C22H22O11/c1-8-16(25)18(27)20(29)22(31-8)32-10-6-12(24)15-14(7-10)33-21(19(28)17(15)26)9-3-4-11(23)13(5-9)30-2/h3-8,16,18,20,22-25,27-29H,1-2H3/t8-,16-,18+,20-,22+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)OC)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients