(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 46232310
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBDITDYZVYHVMT-INIZCTEOSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.796 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.028 |
| Compound Name | (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.875496457142858 |
| Inchi | InChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)10-19-20(22(15)27-4)21(25)16(11-28-19)14-8-6-13(23)9-17(14)24/h5-6,8-10,16,23-24H,7,11H2,1-4H3/t16-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C(=O)[C@@H](CO2)C3=C(C=C(C=C3)O)O)OC)C |
| Nring | 7.0 |
| 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