(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 16099396
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLJWVWIUMYXGDE-SFHVURJKSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.863 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.265 |
| Compound Name | (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.345448688888889 |
| Inchi | InChI=1S/C22H24O5/c1-12(2)5-10-16-20(24)13(3)21(25)19-17(23)11-18(27-22(16)19)14-6-8-15(26-4)9-7-14/h5-9,18,24-25H,10-11H2,1-4H3/t18-/m0/s1 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)OC)CC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acritopappus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Campylopus Clavatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cissus Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eysenhardtia Platycarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rhododendron Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sarracenia Flava (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Virola Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients