| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 4th, 2010 | 39 | No |
Popular Name: HYPERFORIN HYPERFORIN
Find On: PubMed — Wikipedia — Google
CAS Numbers: 11079-53-1 , 238074-03-8 , [11079-53-1]
11079-53-1; C07608; Hyperforin
11079-53-1; CPD-9635; hyperforin
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|
| Mid Mid (pH 6-8) | 7.90 | 18.51 | -6.65 | 0 | 4 | 0 | 68 | 536.797 | 11 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0599307A1; EP0599307B1; EP0854726A2; EP0854726B1; EP0862057A1; EP0965348A1; EP0965348B1; EP1033979A2; EP1034782A1; EP1054682A2; US6039950; US6113907; WO1997013489A2; WO1997022354A2; WO1997039355A1; WO1998044936A2; WO1999020291A2; WO1999020292A1; WO19990 | IBM Patent Data |
| UniProt Database Links | NR1I2_HUMAN | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1I2-2-E | Pregnane X Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 27 | 0.27 | Binding ≤ 10μM |
| CP3A4-3-E | Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 2300 | 0.20 | ADME/T ≤ 10μM |
| Z50425-4-O | Plasmodium Falciparum (cluster #4 Of 22), Other | Other | 1500 | 0.21 | Functional ≤ 10μM |
| Z50425-4-O | Plasmodium Falciparum (cluster #4 Of 22), Other | Other | 2100 | 0.20 | Functional ≤ 10μM |
| Z81135-2-O | L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other | Other | 2210 | 0.20 | ADME/T ≤ 10μM |
| Z81135-2-O | L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other | Other | 3290 | 0.20 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1I2_HUMAN | O75469 | Pregnane X Receptor, Human | 27 | 0.27 | Binding ≤ 1μM |
| NR1I2_HUMAN | O75469 | Pregnane X Receptor, Human | 27 | 0.27 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 2100 | 0.20 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2300 | 0.20 | ADME/T ≤ 10μM |
| Z81135 | Z81135 | L6 (Skeletal Muscle Myoblast Cells) | 3290 | 0.20 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.