Licoleafol
PubChem CID: 11111496
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| Compound Synonyms | Licoleafol, (2S)-5,7,3',4'-Tetrahydroxy-8-[(E)-3-hydroxymethyl-2-butenyl]flavanone, (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one, (2S)-5,7,3',4'-Tetrahydroxy-8-((E)-3-hydroxymethyl-2-butenyl)flavanone, (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-((E)-4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEBI:197079, LMPK12140410, 677709-68-1 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIJATEIGJFIOPE-OUOXKOSGSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.003 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.189 |
| Compound Name | Licoleafol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9146014888888896 |
| Inchi | InChI=1S/C20H20O7/c1-10(9-21)2-4-12-14(23)7-16(25)19-17(26)8-18(27-20(12)19)11-3-5-13(22)15(24)6-11/h2-3,5-7,18,21-25H,4,8-9H2,1H3/b10-2+/t18-/m0/s1 |
| Smiles | C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)O)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients