(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one
PubChem CID: 102510965
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCC[C@@H]CC=O)CCcccccc6)OC)))O)))))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POEQJXMZRAIOBX-KRWDZBQOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.65 |
| Logs | -4.336 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.91 |
| Synonyms | gingerol,9- |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, cO, cOC |
| Compound Name | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.233026399999999 |
| Inchi | InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3/t17-/m0/s1 |
| Smiles | CCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all