| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 38 | No |
Popular Name: HYPERICIN HYPERICIN
Find On: PubMed — Wikipedia — Google
CAS Numbers: 548-04-9 , [548-04-9]
1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-phenanthro[1,10,9,8-opqra]perylene-7,14-dione
4,4',5,5',7,7'-Hexahydroxy-2,2'-dimethylnaphthodianthrone
4,5,7,4?,5?,7?-Hexahydroxy-2,2?-dimethylnaphthodianthrone
548-04-9; CPD-9562; cyclo werrol; cyclo-Werol; cyclosan; hypericin; hypericum red
| 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) | 6.66 | 4.18 | -20.39 | 6 | 8 | 0 | 156 | 504.45 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | ca 320? dec. | Alfa-Aesar |
| Melting_Point | ca 320° dec. | Alfa-Aesar |
| Target | Transforming growth factor beta-1(P01137)&Signal transducer and activator of transcription 3(P40763)&Transcription factor p65(Q04206)&Induced myeloid leukemia cell differentiation protein Mcl-1(Q07820)&Baculoviral IAP repeat-containing protein 4(P98170)&A | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CRFR1-2-E | Corticotropin Releasing Factor Receptor 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 300 | 0.24 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 35 | 0.27 | Binding ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 8700 | 0.19 | ADME/T ≤ 10μM |
| GSHR-1-F | Glutathione Reductase (cluster #1 Of 1), Fungal | Fungi | 3670 | 0.20 | Binding ≤ 10μM |
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 10000 | 0.18 | Binding ≤ 10μM |
| Z80901-2-O | HaCaT (Keratinocytes) (cluster #2 Of 2), Other | Other | 1700 | 0.21 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CRFR1_HUMAN | P34998 | Corticotropin Releasing Factor Receptor 1, Human | 300 | 0.24 | Binding ≤ 1μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 34.5 | 0.27 | Binding ≤ 1μM |
| CRFR1_HUMAN | P34998 | Corticotropin Releasing Factor Receptor 1, Human | 300 | 0.24 | Binding ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 34.5 | 0.27 | Binding ≤ 10μM |
| GSHR_YEAST | P41921 | Glutathione Reductase, Yeast | 3670 | 0.20 | Binding ≤ 10μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 10000 | 0.18 | Binding ≤ 10μM |
| Z80901 | Z80901 | HaCaT (Keratinocytes) | 1700 | 0.21 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 8700 | 0.19 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Class B/2 (Secretin family receptors) | |
| Detoxification of Reactive Oxygen Species | |
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| Synthesis and interconversion of nucleotide di- and triphosphates | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.