| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 11th, 2008 | 24 | No |
Popular Name: 24502-78-1; Acetylshikonin; C17413 24502-78-1; Acetylshikonin; C17413
Find On: PubMed — Wikipedia — Google
CAS Number: 24502-78-1
None
| 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 | 7.56 | -14.95 | 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 |
|---|---|---|---|---|---|
| Z103208-1-O | AU565 (cluster #1 Of 1), Other | Other | 880 | 0.35 | Functional ≤ 10μM |
| Z80125-2-O | DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other | Other | 6650 | 0.30 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 7050 | 0.30 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 340 | 0.38 | Functional ≤ 10μM |
| Z81020-2-O | HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other | Other | 7410 | 0.30 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 6750 | 0.30 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 8470 | 0.30 | Functional ≤ 10μM |
| Z80005-1-O | 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other | Other | 7730 | 0.30 | ADME/T ≤ 10μM |
| Z80583-1-O | Vero (Kidney Cells) (cluster #1 Of 3), Other | Other | 760 | 0.36 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103208 | Z103208 | AU565 | 880 | 0.35 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 6650 | 0.30 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 340 | 0.38 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 6750 | 0.30 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 390 | 0.37 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 7050 | 0.30 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 8470 | 0.30 | Functional ≤ 10μM |
| Z80005 | Z80005 | 3T3 (Fibroblast Cells) | 7730 | 0.30 | ADME/T ≤ 10μM |
| Z80583 | Z80583 | Vero (Kidney Cells) | 760 | 0.36 | ADME/T ≤ 10μM |
