3'-O-Methylbatatasin Iii
PubChem CID: 442711
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| Compound Synonyms | 3'-O-Methylbatatasin III, 101330-69-2, 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol, Phenol, 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]-, DTXSID40331921, 3-Methoxy-5-(3-methoxyphenethyl)phenol, 3-methoxy-5-(2-(3-methoxyphenyl)ethyl)phenol, CHEMBL477124, DTXCID20283015, CHEBI:137813, 3-hydroxy-3',5-dimethoxybibenzyl, BEA33069, HY-N8175, LMPK13090040, AKOS040760219, DA-69992, MS-23645, PD167301, CS-0140259, E88631 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C16H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDJURJXPMJANDW-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.095 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.642 |
| Compound Name | 3'-O-Methylbatatasin Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.928833821052631 |
| Inchi | InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3 |
| Smiles | COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O |
| Nring | 2.0 |
| 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 Gymnadenia Conopsea (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