(3S)-3-[(3,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
PubChem CID: 162922488
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-[(3,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOUUNPLVSDYEPN-NSHDSACASA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -1.165 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.228 |
| Compound Name | (3S)-3-[(3,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.142582861538462 |
| Inchi | InChI=1S/C19H20O7/c1-9-15(22)14-16(23)11(6-10-4-5-12(20)13(21)7-10)8-26-18(14)19(25-3)17(9)24-2/h4-5,7,11,20-22H,6,8H2,1-3H3/t11-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1OC)OC)OC[C@@H](C2=O)CC3=CC(=C(C=C3)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients