5-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol
PubChem CID: 162870346
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZKIFWZDWHZTMM-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.272 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.732 |
| Compound Name | 5-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.798630861538461 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)4-5-17-19(24)10-20-18(21(17)25-3)8-14(11-26-20)13-6-15(22)9-16(23)7-13/h4,6-10,22-24H,5,11H2,1-3H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=CC(=CC(=C3)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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