(3R)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one
PubChem CID: 46886722
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| Compound Synonyms | CHEMBL1098292 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | RPWMHBQEUCKBPH-GFCCVEGCSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | (3R)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.2775506000000005 |
| Inchi | InChI=1S/C19H20O6/c1-10-15(20)14-17(22)12(8-11-4-6-13(23-2)7-5-11)9-25-18(14)19(24-3)16(10)21/h4-7,12,20-21H,8-9H2,1-3H3/t12-/m1/s1 |
| Smiles | CC1=C(C2=C(C(=C1O)OC)OC[C@H](C2=O)CC3=CC=C(C=C3)OC)O |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H20O6 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients