4'-O-Methylglabridin
PubChem CID: 9927807
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| Compound Synonyms | 4'-methoxyglabridin, 4'-O-Methylglabridin, EL27NKY4TA, UNII-EL27NKY4TA, 68978-09-6, 2-((3R)-3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-5-methoxyphenol, Phenol, 2-((3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-5-methoxy-, 4a(2)-O-Methylglabridin, CHEMBL511536, SCHEMBL13794191, DTXSID001315155 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031, P14679, Q16236 |
| Iupac Name | 2-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZAIPFIGEGQNHP-AWEZNQCLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.278 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.345 |
| Compound Name | 4'-O-Methylglabridin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.813598600000001 |
| Inchi | InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3/t14-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all