| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 19th, 2007 | 32 | No |
Popular Name: (2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate (2S,3R)-2-(3,4-Dihydroxyphenyl)-…
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CAS Numbers: 1257-08-5 , 130405-40-2 , [130405-40-2]
(2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl3,4,5-trihydroxybenzoate
| 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) | 2.54 | -4.91 | -18.85 | 7 | 10 | 0 | 177 | 442.376 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.54 | -3.88 | -47.85 | 6 | 10 | -1 | 180 | 441.368 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.54 | -4 | -47.84 | 6 | 10 | -1 | 180 | 441.368 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 6PGD-1-E | 6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1280 | 0.26 | Binding ≤ 10μM |
| BACE1-2-E | Beta-secretase 1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 6000 | 0.23 | Binding ≤ 10μM |
| Q965D5-1-E | Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 40 | 0.32 | Binding ≤ 10μM |
| Q965D6-1-E | 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6400 | 0.23 | Binding ≤ 10μM |
| Q965D7-2-E | Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 400 | 0.28 | Binding ≤ 10μM |
| G6PD-1-F | Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal | Fungi | 240 | 0.29 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 400 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q965D6_PLAFA | Q965D6 | 3-oxoacyl-acyl-carrier Protein Reductase, Plafa | 1000 | 0.26 | Binding ≤ 1μM |
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 300 | 0.29 | Binding ≤ 1μM |
| Q965D7_PLAFA | Q965D7 | Fatty Acid Synthase, Plafa | 400 | 0.28 | Binding ≤ 1μM |
| G6PD_YEAST | P11412 | Glucose-6-phosphate 1-dehydrogenase, Yeast | 240 | 0.29 | Binding ≤ 1μM |
| Q965D6_PLAFA | Q965D6 | 3-oxoacyl-acyl-carrier Protein Reductase, Plafa | 1000 | 0.26 | Binding ≤ 10μM |
| 6PGD_HUMAN | P52209 | 6-phosphogluconate Dehydrogenase, Human | 1280 | 0.26 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 6000 | 0.23 | Binding ≤ 10μM |
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 300 | 0.29 | Binding ≤ 10μM |
| Q965D7_PLAFA | Q965D7 | Fatty Acid Synthase, Plafa | 2800 | 0.24 | Binding ≤ 10μM |
| G6PD_YEAST | P11412 | Glucose-6-phosphate 1-dehydrogenase, Yeast | 240 | 0.29 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 3200 | 0.24 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Pentose phosphate pathway (hexose monophosphate shunt) |
