Arundinin
PubChem CID: 102316541
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Arundinin, 148225-38-1, CHEMBL3954953, HY-N8176, YFA22538, AKOS040761377, FS-7291, DA-61232, CS-0140260, E88885, 3,3'-dihydroxy-4-(4-hydroxybenzyl)-5-methoxybibenzyl, 5-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3-methoxyphenol |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVFRTQOQLFIUFZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.638 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.861 |
| Compound Name | Arundinin |
| 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/c1-26-22-14-17(6-5-15-3-2-4-19(24)11-15)13-21(25)20(22)12-16-7-9-18(23)10-8-16/h2-4,7-11,13-14,23-25H,5-6,12H2,1H3 |
| Smiles | COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)O)CCC3=CC(=CC=C3)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 - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients