2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
PubChem CID: 15698963
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 224.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKXKFAIYNXRDEB-UJRRQQMQSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.348 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.487 |
| Compound Name | 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6139663090909098 |
| Inchi | InChI=1S/C20H20O13/c21-10-2-1-8(5-9(10)18(28)29)32-20-17(27)16(26)15(25)13(33-20)6-31-19(30)7-3-11(22)14(24)12(23)4-7/h1-5,13,15-17,20-27H,6H2,(H,28,29)/t13-,15-,16+,17-,20-/m1/s1 |
| Smiles | C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Felicia Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mentha Gattefossei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meryta Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients