5,8-Dihydroxy-2-(2-phenylethyl)chromone
PubChem CID: 129670
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| Compound Synonyms | 5,8-Dihydroxy-2-(2-phenylethyl)chromone, 69809-24-1, 5,8-Dihydroxy-2-phenethyl-4H-chromen-4-one, DTXSID80220103, 5,8-Dihydroxy-2-(2-phenylethyl)-4H-chromen-4-one, NSC626537, DPEC, 4H-1-Benzopyran-4-one, 5,8-dihydroxy-2-(2-phenylethyl)-, CHEMBL5201545, SCHEMBL16983575, DTXCID40142594, NSC-626537, 5,8-dihydroxy-2-phenethyl-chromen-4-one |
|---|---|
| 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 | CC1CC(CCC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | Occcccc6ocCCcccccc6))))))))cc6=O)))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(CCC2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dihydroxy-2-(2-phenylethyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O4 |
| Scaffold Graph Node Bond Level | O=c1cc(CCc2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKMJZJDVLMDPGO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.434 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.082 |
| Synonyms | 5,8-dihydroxy-2-(2-phenylethyl)chromone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 5,8-Dihydroxy-2-(2-phenylethyl)chromone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 282.29 |
| 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 | -3.7326385238095234 |
| Inchi | InChI=1S/C17H14O4/c18-13-8-9-14(19)17-16(13)15(20)10-12(21-17)7-6-11-4-2-1-3-5-11/h1-5,8-10,18-19H,6-7H2 |
| Smiles | C1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)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 Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all