3',5-Dihydroxy-2-(4-hydroxybenzyl)3-methoxybibenzyl
PubChem CID: 11187204
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| Compound Synonyms | Isoarundinin I, 151538-57-7, CHEMBL182906, 3',5-DIHYDROXY-2-(4-HYDROXYBENZYL)3-METHOXYBIBENZYL, BDBM50160801, HY-N12570, CS-0996793, D85195, 3',5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl, 4-(4-Hydroxybenzyl)-3-(3-hydroxyphenethyl)-5-methoxyphenol, 3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol, 4-(4-Hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q25270, n.a. |
| Iupac Name | 3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSRRYHALFWAEMW-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.537 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.816 |
| Compound Name | 3',5-Dihydroxy-2-(4-hydroxybenzyl)3-methoxybibenzyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.259974492307692 |
| Inchi | InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3 |
| Smiles | COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pteris Vittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all