| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2011 | 27 | Yes |
Popular Name: 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)chroman-4-one 5,7-Dihydroxy-2-(3-hydroxy-4-met…
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CAS Number: 1268140-15-3
(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone
| 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) | 4.19 | 4.44 | -11.49 | 3 | 6 | 0 | 96 | 370.401 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.19 | 5.43 | -54 | 2 | 6 | -1 | 99 | 369.393 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABCG2-2-E | ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6600 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABCG2_HUMAN | Q9UNQ0 | ATP-binding Cassette Sub-family G Member 2, Human | 6600 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| Iron uptake and transport |
No pre-computed analogs available. Try a structural similarity search.