Belamphenone
PubChem CID: 11817393
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| Compound Synonyms | Belamphenone, 2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethanone, CHEMBL526549, 402490-73-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Deep Smiles | Occcccc6))C=O)CcccO)ccc6)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | OC(CC1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O4 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)c1ccccc1 |
| Inchi Key | OQYZHGAYVSAUQG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | belamphenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Belamphenone |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| 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 |
| Inchi | InChI=1S/C14H12O4/c15-11-3-1-10(2-4-11)14(18)7-9-5-12(16)8-13(17)6-9/h1-6,8,15-17H,7H2 |
| Smiles | C1=CC(=CC=C1C(=O)CC2=CC(=CC(=C2)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Belamcanda Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15787436