(3r)-5,7-Dihydroxy-6-methyl-8-methoxy-3-(4'-hydroxybenzyl)chroman-4-one
PubChem CID: 46886730
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| Compound Synonyms | CHEMBL1094921, (3r)-5,7-dihydroxy-6-methyl-8-methoxy-3-(4'-hydroxybenzyl)chroman-4-one |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | MDFVUCLEMCGDDE-LLVKDONJSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (3r)-5,7-Dihydroxy-6-methyl-8-methoxy-3-(4'-hydroxybenzyl)chroman-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydrochromen-4-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.0697832 |
| Inchi | InChI=1S/C18H18O6/c1-9-14(20)13-16(22)11(7-10-3-5-12(19)6-4-10)8-24-17(13)18(23-2)15(9)21/h3-6,11,19-21H,7-8H2,1-2H3/t11-/m1/s1 |
| Smiles | CC1=C(C2=C(C(=C1O)OC)OC[C@H](C2=O)CC3=CC=C(C=C3)O)O |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H18O6 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients