3'-O-Demethylarctigenin
PubChem CID: 384870
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| Compound Synonyms | 3'-O-Demethylarctigenin, 147022-95-5, (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one, 3 inverted exclamation marka-O-Demethylarctigenin, NSC675466, 3'-O-Demethylactigenin, CHEMBL366800, HY-N12989, AKOS040735785, FS-7862, NSC-675466, (3r,4r)-3-(3,4-dihydroxybenzyl)-4-(3,4-dimethoxybenzyl)dihydrofuran-2(3h)-one, CS-1099891, 2-(3,4-Dihydroxybenzyl)-3-(3,4-dimethoxybenzyl)-4-hydroxybutyric acid, .gamma.-lactone, (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]tetrahydrofuran-2-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTDOXLKYCKOSHA-LSDHHAIUSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.549 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.879 |
| Compound Name | 3'-O-Demethylarctigenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.061356461538462 |
| Inchi | InChI=1S/C20H22O6/c1-24-18-6-4-12(10-19(18)25-2)7-14-11-26-20(23)15(14)8-13-3-5-16(21)17(22)9-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all