(3S)-3,5-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
PubChem CID: 122182399
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| Compound Synonyms | CHEMBL3594096 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,5-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2H-chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYJSUEBYZUYQNB-KRWDZBQOSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.515 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.715 |
| Compound Name | (3S)-3,5-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.507502756521739 |
| Inchi | InChI=1S/C17H16O6/c1-22-12-6-13(19)15-14(7-12)23-9-17(21,16(15)20)8-10-2-4-11(18)5-3-10/h2-7,18-19,21H,8-9H2,1H3/t17-/m0/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC[C@](C2=O)(CC3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellevalia Eigii (Plant) Rel Props:Source_db:cmaup_ingredients