| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 29th, 2008 | 16 | No |
Popular Name: Purpurogallin Purpurogallin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 569-77-7 , CAS# 569-77-7
2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one
2,3,4,6-Tetrahydroxy-benzocyclohepten-5-one
569-77-7; C09964; Purpurogallin
| 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) | 1.38 | -1.18 | -18.01 | 4 | 5 | 0 | 98 | 220.18 | 0 | ↓ |
| Ref Reference (pH 7) | 0.69 | -1.6 | -19.3 | 4 | 5 | 0 | 98 | 220.18 | 0 | ↓ |
| Mid Mid (pH 6-8) | 0.69 | -0.74 | -54.35 | 3 | 5 | -1 | 101 | 219.172 | 0 | ↓ |
| Mid Mid (pH 6-8) | 1.38 | -0.29 | -52.63 | 3 | 5 | -1 | 101 | 219.172 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 274-276o C | Indofine |
| MP | 275 °C (dec.)(lit.) | Indofine |
| MP | 280 | TCI |
| Purity | 95% | Fluorochem |
| Patent Database Links | EP1808169; EP1938816; US2007191330 | ChEBI |
| Therapy | xanthine oxidase inhibitor, antioxidant | SMDC MicroSource |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| B2CL1-1-E | Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2200 | 0.50 | Binding ≤ 10μM |
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 2100 | 0.50 | Binding ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 6500 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| B2CL1_HUMAN | Q07817 | Apoptosis Regulator Bcl-X, Human | 2200 | 0.50 | Binding ≤ 10μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 2100 | 0.50 | Binding ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 6500 | 0.45 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members | |
| The NLRP1 inflammasome |
No pre-computed analogs available. Try a structural similarity search.