(3S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
PubChem CID: 162834039
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| Topological Polar Surface Area | 77.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAQNPYGKXGNKRK-LLVKDONJSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.679 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.051 |
| Compound Name | (3S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8209824 |
| Inchi | InChI=1S/C18H20O6/c1-21-14-8-15(22-2)18(23-3)17(20)16(14)11-6-10-4-5-12(19)7-13(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3/t11-/m1/s1 |
| Smiles | COC1=CC(=C(C(=C1[C@@H]2CC3=C(C=C(C=C3)O)OC2)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients