| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 24 | No |
Popular Name: Acetylshikonin Acetylshikonin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 24502-78-1 , [24502-78-1]
(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate
2-[1-(acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy-1,4
24502-78-1; Acetylshikonin; C17413
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
| 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) | 3.04 | 7.38 | -14.56 | 2 | 6 | 0 | 101 | 330.336 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5696276 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80470-1-O | SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other | Other | 290 | 0.38 | Functional ≤ 10μM |
| Z80697-1-O | Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other | Other | 68 | 0.42 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 450 | 0.37 | Functional ≤ 10μM |
| Z81020-2-O | HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other | Other | 380 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80697 | Z80697 | Bel-7402 (Hepatoma Cells) | 68 | 0.42 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 450 | 0.37 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 380 | 0.37 | Functional ≤ 10μM |
| Z80470 | Z80470 | SGC-7901 (Gastric Carcinoma Cells) | 290 | 0.38 | Functional ≤ 10μM |
