7-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one
PubChem CID: 59991334
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| Compound Synonyms | SCHEMBL6261939 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| 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-5,6-dihydroxy-2-phenylchromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQHDANHUMGXSJZ-KXBFYUORSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.6 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.134 |
| Compound Name | 7-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6167976838709683 |
| Inchi | InChI=1S/C21H20O10/c22-8-11(24)20-18(27)19(28)21(31-20)30-14-7-13-15(17(26)16(14)25)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,11,18-22,24-28H,8H2/t11-,18-,19-,20-,21-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)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