| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 26 | No |
Popular Name: isobutyrylshikonin isobutyrylshikonin
Find On: PubMed — Wikipedia — Google
CAS Number: 52438-12-7
| 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) | 3.95 | 1.45 | -11.35 | 2 | 6 | 0 | 100 | 358.39 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 88 | TCI |
| Target | Nitric oxide synthase, inducible(P35228)&Prostaglandin G/H synthase 2(P35354)&Inositol-3-phosphate synthase 1(Q9NPH2)&Activator of 90 kDa heat shock protein ATPase homolog 1(O95433) | Herbal Ingredients Targets |
| PUBCHEM_PATENT_ID | US5696276 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 340 | 0.35 | Functional ≤ 10μM |
| Z81020-2-O | HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other | Other | 220 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 340 | 0.35 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 220 | 0.36 | Functional ≤ 10μM |
