Taxiresinol
PubChem CID: 10088963
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| Compound Synonyms | Taxiresinol, (+)-Taxiresinol, 40951-69-7, CHEBI:70197, CHEMBL1668114, 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol, 4-[Tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-hydroxymethylfuran-2-yl]-1,2-benzenediol, 4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]benzene-1,2-diol, 4-((2S,3R,4R)-4-((4-hydroxy-3-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolan-2-yl)benzene-1,2-diol, 4-((2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl)benzene-1,2-diol, SNZZAHRDXCGWEM-CKFHNAJUSA-N, BDBM50335919, AKOS040760058, FS-9307, HY-14578, CS-0003456, Q27138536 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | OC[C@H][C@H]CO[C@@H]5cccccc6)O))O))))))))Ccccccc6)OC)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(CC2COC(C3CCCCC3)C2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT109, NPT110 |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COC(c3ccccc3)C2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNZZAHRDXCGWEM-CKFHNAJUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.037 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.14 |
| Synonyms | taxiresinol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | Taxiresinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3168498 |
| Inchi | InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
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