| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 21st, 2006 | 25 | No |
Popular Name: Demethoxycurcumin Demethoxycurcumin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 22608-11-3 , 24939-17-1 , 33171-16-3 , [22608-11-3] , [33171-16-3]
(E,E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione
22608-11-3; C17742; Demethoxycurcumin
CPD-12187; demethoxycurcumin; desmethoxycurcumin; monodemethoxycurcumin
| 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) | 2.48 | 7.14 | -20.38 | 2 | 5 | 0 | 84 | 338.359 | 7 | ↓ |
| Hi High (pH 8-9.5) | 3.23 | 6.08 | -54.71 | 2 | 5 | -1 | 90 | 337.351 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | Apoptosis regulator BAX(Q07812)&Caspase-9(P55211) | Herbal Ingredients Targets |
| UniProt Database Links | CURS3_CURLO | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MTSI-1-B | CpG DNA Methylase (cluster #1 Of 2), Bacterial | Bacteria | 30 | 0.42 | Binding ≤ 10μM |
| Z50420-1-O | Trypanosoma Brucei Brucei (cluster #1 Of 7), Other | Other | 5900 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MTSI_SPISQ | P15840 | CpG DNA Methylase, Spisq | 30 | 0.42 | Binding ≤ 1μM |
| MTSI_SPISQ | P15840 | CpG DNA Methylase, Spisq | 30 | 0.42 | Binding ≤ 10μM |
| Z50420 | Z50420 | Trypanosoma Brucei Brucei | 2200 | 0.32 | Functional ≤ 10μM |
