2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxychromen-4-one
PubChem CID: 162861109
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLQZDYPOGVRYRX-LWMOOPSISA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.185 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.897 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxychromen-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 | -2.836429600000001 |
| Inchi | InChI=1S/C22H22O10/c1-2-14-18(28)19(29)20(30)22(31-14)17-12(26)6-11(25)16-13(27)7-15(32-21(16)17)8-3-4-9(23)10(24)5-8/h3-7,14,18-20,22-26,28-30H,2H2,1H3/t14-,18-,19+,20-,22+/m1/s1 |
| Smiles | CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Ridleyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hedysarum Denticulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helichrysum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients