| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 4th, 2006 | 19 | Yes |
Popular Name: 2,4,5-trihydroxy-7-methylanthracen-10(9H)-one 2,4,5-trihydroxy-7-methylanthrac…
Find On: PubMed — Wikipedia — Google
CAS Number: 491-60-1
1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one
1,3,8-Trihydroxy-6-methylanthrone; CPD-9557; emodin anthrone; emodinanthrone
| 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) | 3.25 | -2.91 | -13.96 | 3 | 4 | 0 | 77 | 256.257 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 3900 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 3900 | 0.40 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.