3'-Methoxyglabridin
PubChem CID: 5319439
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| Compound Synonyms | 3'-Methoxyglabridin, 4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-2-methoxybenzene-1,3-diol, 4-(8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol, 4-((3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol, 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-methoxybenzene-1,3-diol, SCHEMBL10730635, LMPK12080018 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-2-methoxybenzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBQBKTSYEKPBJF-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.951 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.262 |
| Compound Name | 3'-Methoxyglabridin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.678630861538462 |
| Inchi | InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)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 Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all