6-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID: 101403637
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZTIFJADGVCTHY-ZJJNHKJUSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.02 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.048 |
| Compound Name | 6-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4374710137931042 |
| Inchi | InChI=1S/C20H24O9/c1-10(8-21)2-3-11-6-12-4-5-16(23)27-13(12)7-14(11)28-20-19(26)18(25)17(24)15(9-22)29-20/h2,4-7,15,17-22,24-26H,3,8-9H2,1H3/b10-2+/t15-,17-,18+,19-,20-/m1/s1 |
| Smiles | C/C(=C\CC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients