5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one
PubChem CID: 5317596
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| Compound Synonyms | 4-Gingerol, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one, 77398-90-4, CHEMBL3883439, 41743-68-4, 3-Octanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, SCHEMBL20668437, DTXSID70415723, CHEBI:156171, RBA74368, BDBM50210051 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P09960, P54292 |
| Iupac Name | 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDRKZARFCIYVCI-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.036 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.653 |
| Compound Name | 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2553736105263154 |
| Inchi | InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3 |
| Smiles | CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all