7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 137638552
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| Compound Synonyms | CHEMBL4071801, BDBM50267184 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT741 |
| Xlogp | 4.3 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNLHULLBWJHEPQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.879 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.368 |
| Compound Name | 7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.798630861538461 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)4-6-15-18(22)9-8-16-20(24)17(11-26-21(15)16)14-7-5-13(25-3)10-19(14)23/h4-5,7-10,17,22-23H,6,11H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OCC(C2=O)C3=C(C=C(C=C3)OC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients