5-Hydroxy-2-(2-Phenylethyl)Chromen-4-One
PubChem CID: 11536299
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| Compound Synonyms | 877673-99-9, 5-hydroxy-2-phenethyl-4H-chromen-4-one, CHEMBL479683, 5-HYDROXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE, 5-hydroxy-2-(2-phenylethyl)chromone, 5-hydroxy-2-(2-phenylethyl)-4H-chromen-4-one, MLS002473407, SCHEMBL16972760, DTXSID40468221, BDBM50449333, SMR001397498 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CCC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | Occcccc6c=O)cco6)CCcccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(CCC2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O75164, P83916, Q16236, Q13148, P41595, P46098, P28566, P30536, P08912, P08172, Q8TCU5, P23975, P07550, P18825, P08913, P25100, P35368, P35348, Q9Y5N1, P35367, P21918, P21728, P31645, P34969, P50406, P28335, P28223, P28221, P28222, P08908 |
| Iupac Name | 5-hydroxy-2-(2-phenylethyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT291, NPT425 |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O3 |
| Scaffold Graph Node Bond Level | O=c1cc(CCc2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLLHYYCQHNBTQC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.425 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.322 |
| Synonyms | 5-hydroxy-2-2-phenylethylchromone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 5-Hydroxy-2-(2-Phenylethyl)Chromen-4-One |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8884352 |
| Inchi | InChI=1S/C17H14O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-8,11,18H,9-10H2 |
| Smiles | C1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC=C3O2)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all