5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 125121032
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C28H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZSOSUNBTXMUFQ-CITOLHFKSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4183526372093063 |
| Inchi | InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19-,21+,22-,23-,24-,25-,26-,27-,28-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scrophularia Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Urtica Cannabina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients