| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 15th, 2008 | 20 | No |
2',3,4,4'-Tetrahydroxychalcone
2',4',3,4-tetrahydroxychalcone; butein
Butein with HPLC [487-52-5]; (3,4,2',4'-Tetrahydroxychalcone)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.28 | 0.03 | -14.86 | 4 | 5 | 0 | 98 | 272.256 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.28 | 0.8 | -48.48 | 3 | 5 | -1 | 101 | 271.248 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 215-216o C | Indofine |
| M.P. | 216 C | Indofine |
| Target | EGFR | Selleck Chemicals |
| UniProt Database Links | SIR1_HUMAN; SIR1_MOUSE; SRC_HUMAN; SRC_MOUSE; SRC_RAT | ChEBI |
| SOLUBILITY | Soluble in Toluene, methanol; Hygroscopic | Indofine |
| SOLUBILITY | Soluble in Toluene,Methanol | Indofine |
| APPEARANCE | Yellow powder | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE-1-E | Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic | Eukaryotes | 730 | 0.43 | Binding ≤ 10μM |
| EGFR-2-E | Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 8000 | 0.36 | Binding ≤ 10μM |
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 5 | 0.58 | Binding ≤ 10μM |
| Q965D5-1-E | Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5500 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE_RABIT | P12822 | Angiotensin-converting Enzyme, Rabit | 730 | 0.43 | Binding ≤ 1μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 4.6 | 0.58 | Binding ≤ 1μM |
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 14 | 0.55 | Binding ≤ 1μM |
| ACE_RABIT | P12822 | Angiotensin-converting Enzyme, Rabit | 730 | 0.43 | Binding ≤ 10μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 4.6 | 0.58 | Binding ≤ 10μM |
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 14 | 0.55 | Binding ≤ 10μM |
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 8000 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Constitutive PI3K/AKT Signaling in Cancer | |
| EGFR downregulation | |
| EGFR interacts with phospholipase C-gamma | |
| EGFR Transactivation by Gastrin | |
| GAB1 signalosome | |
| GRB2 events in EGFR signaling | |
| GRB2 events in ERBB2 signaling | |
| PI3K events in ERBB2 signaling | |
| PIP3 activates AKT signaling | |
| PLCG1 events in ERBB2 signaling | |
| SHC1 events in EGFR signaling | |
| SHC1 events in ERBB2 signaling | |
| Signal transduction by L1 | |
| Signaling by constitutively active EGFR | |
| Signaling by EGFR | |
| Signaling by ERBB2 | |
| Signaling by ERBB4 |
