6,7,8-trihydroxy-2-[4-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID: 162952409
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | VBXIDZSPMVPECR-SKWVNKOUSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | 6,7,8-trihydroxy-2-[4-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6,7,8-trihydroxy-2-[4-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.379456000000001 |
| Inchi | InChI=1S/C21H20O11/c22-7-11-15(25)18(28)20(29)32-21(11)30-9-3-1-8(2-4-9)14-6-12(23)10-5-13(24)16(26)17(27)19(10)31-14/h1-6,11,15,18,20-22,24-29H,7H2/t11-,15-,18+,20+,21-/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=CC(=C(C(=C3O2)O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O)O)O)CO |
| Xlogp | 0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H20O11 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Californica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Croton Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients