| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 10th, 2004 | 21 | No |
Popular Name: shikonin shikonin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 517-89-5 , 54952-43-1 , [517-89-5] , [54952-43-1]
(R)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione
5,8-Dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-en-1-yl]naphthalene-1,4-dione
| 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) | 2.20 | 3.58 | -8.99 | 3 | 5 | 0 | 95 | 288.299 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0200219A2; US4650885 | IBM Patent Data |
| Target | Fatty acid-binding protein, adipocyte(P15090)&Lipoprotein lipase(P06858)&Peroxisome proliferator-activated receptor gamma(P37231)&Sterol regulatory element-binding protein 1(P36956)&Interleukin-6(P05231)&Interleukin-10(P22301)&Interleukin-4(P05112)&Trans- | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100732-1-O | CNE (Nasopharyngeal Carcinoma Cells) (cluster #1 Of 1), Other | Other | 700 | 0.41 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 440 | 0.42 | Functional ≤ 10μM |
| Z80186-4-O | K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other | Other | 630 | 0.41 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 1900 | 0.38 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 230 | 0.44 | Functional ≤ 10μM |
| Z81020-3-O | HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other | Other | 240 | 0.44 | Functional ≤ 10μM |
| Z81252-1-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other | Other | 6600 | 0.35 | Functional ≤ 10μM |
| Z81335-2-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 7300 | 0.34 | Functional ≤ 10μM |
| Z81137-1-O | L929 (Fibroblast Cells) (cluster #1 Of 2), Other | Other | 3200 | 0.37 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100732 | Z100732 | CNE (Nasopharyngeal Carcinoma Cells) | 700 | 0.41 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 230 | 0.44 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 7300 | 0.34 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 240 | 0.44 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 1030 | 0.40 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 600 | 0.41 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1450 | 0.39 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 6600 | 0.35 | Functional ≤ 10μM |
| Z81137 | Z81137 | L929 (Fibroblast Cells) | 3200 | 0.37 | ADME/T ≤ 10μM |
