7-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-methoxy-2-phenylchromen-4-one
PubChem CID: 162850667
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 | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-methoxy-2-phenylchromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQDVLYDAYYEYFM-UMHUBQRGSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.279 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.859 |
| Compound Name | 7-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-methoxy-2-phenylchromen-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 | -2.833729600000001 |
| Inchi | InChI=1S/C22H22O10/c1-29-21-15(31-22-19(28)18(27)20(32-22)12(25)9-23)8-14-16(17(21)26)11(24)7-13(30-14)10-5-3-2-4-6-10/h2-8,12,18-20,22-23,25-28H,9H2,1H3/t12-,18-,19-,20-,22-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Funadoko (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllostachys Edulis (Plant) Rel Props:Source_db:cmaup_ingredients