Uncinoside A
PubChem CID: 10022766
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| Compound Synonyms | Uncinoside A, 5-hydroxy-2,6,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 5-hydroxy-2,6,8-trimethyl-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, CHEMBL2164950, 48215-55-0 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2,6,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C18H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYRSLDAOMRWYGP-MLTZOPNTSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.44 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.119 |
| Compound Name | Uncinoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2237370740740747 |
| Inchi | InChI=1S/C18H22O9/c1-6-4-9(20)11-12(21)7(2)16(8(3)17(11)25-6)27-18-15(24)14(23)13(22)10(5-19)26-18/h4,10,13-15,18-19,21-24H,5H2,1-3H3/t10-,13-,14+,15-,18+/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all