1-(2-Hydroxy-6-methoxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone
PubChem CID: 13965861
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| Compound Synonyms | CHEMBL491789, BDBM50274062, 1-(2-hydroxy-6-methoxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00690, P02769 |
| Iupac Name | 1-(2-hydroxy-6-methoxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C22H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIAGDOZDWVDTRR-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.949 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.247 |
| Compound Name | 1-(2-Hydroxy-6-methoxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6787028615384605 |
| Inchi | InChI=1S/C22H28O4/c1-26-21-12-8-11-20(25)22(21)19(24)10-7-5-3-2-4-6-9-17-13-15-18(23)16-14-17/h8,11-16,23,25H,2-7,9-10H2,1H3 |
| Smiles | COC1=CC=CC(=C1C(=O)CCCCCCCCC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all