3-[2,6-Dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one
PubChem CID: 101725647
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | VHXUGOWOCZPTRX-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | 3-[2,6-Dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.327105518518518 |
| Inchi | InChI=1S/C21H20O6/c1-11(2)4-6-13-17(26-3)9-16(23)19(21(13)25)15-10-27-18-8-12(22)5-7-14(18)20(15)24/h4-5,7-10,22-23,25H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=C(C(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C |
| Xlogp | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H20O6 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients