Isoarundinin II
PubChem CID: 91542987
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| Compound Synonyms | Isoarundinin II, 151538-56-6, CHEMBL3966117, BGA53856, HY-N8219, 3-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-5-methoxyphenol, AKOS040761872, FS-7292, DA-64518, CS-0140322, E88887, 3,3'-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl |
|---|---|
| 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 | 3-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDUHMWDSDQEXHH-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.617 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.835 |
| Compound Name | Isoarundinin II |
| 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/c1-26-20-13-17(8-5-15-3-2-4-19(24)11-15)21(22(25)14-20)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(=C(C(=C1)O)CC2=CC=C(C=C2)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 Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Vittata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients