(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-6,8-dimethyl-2,3-dihydrochromen-4-one
PubChem CID: 145986533
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| Compound Synonyms | CHEMBL4293476 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKQKRLPQTWWLMY-AWEZNQCLSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.675 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.724 |
| Compound Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-6,8-dimethyl-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 | -4.145582861538463 |
| Inchi | InChI=1S/C19H20O7/c1-8-16(23)15-11(20)7-14(26-18(15)9(2)17(8)24-3)10-5-12(21)19(25-4)13(22)6-10/h5-6,14,21-23H,7H2,1-4H3/t14-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1OC)C)O[C@@H](CC2=O)C3=CC(=C(C(=C3)O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients