1,3-Bis(3,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID: 10038861
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| Compound Synonyms | CHEMBL225618, 3,3',4,4'-tetrahydroxychalcone, 1,3-bis(3,4-dihydroxyphenyl)prop-2-en-1-one, SCHEMBL109015, 3,3'',4,4''-tetrahydroxychalcone, BDBM50157562, PD179179 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=Ccccccc6)O))O)))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O14746, O42713, P80457, n.a., P18031, Q16236 |
| Iupac Name | (E)-1,3-bis(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT144 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOWSJIIZLUFMFM-DAFODLJHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.795 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.854 |
| Synonyms | 3344-tetrahydroxychalcone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO |
| Compound Name | 1,3-Bis(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2040871999999996 |
| Inchi | InChI=1S/C15H12O5/c16-11(10-3-6-13(18)15(20)8-10)4-1-9-2-5-12(17)14(19)7-9/h1-8,17-20H/b4-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)C2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21922913 - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all