| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 1st, 2006 | 30 | Yes |
Popular Name: Alpha-Mangostin Alpha-Mangostin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 6147-11-1 , [6147-11-1]
1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9h-xanthen-9-one
1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
| 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) | 6.32 | 6.65 | -10.92 | 3 | 6 | 0 | 100 | 410.466 | 5 | ↓ |
| Mid Mid (pH 6-8) | 5.42 | 7.43 | -44.09 | 2 | 6 | -1 | 103 | 409.458 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| M.P | 180-182 C | Indofine Natural Products |
| M.P | 180-182°C | Indofine Natural Products |
| SOLUBILITY | Form Garcinia mangostana fruits | Indofine Natural Products |
| SOLUBILITY | Yellow Crystalline Solid | Indofine Natural Products |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FAS-1-E | Fatty Acid Synthase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5540 | 0.25 | Binding ≤ 10μM |
| LOX12-2-E | Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic | Eukaryotes | 580 | 0.29 | Binding ≤ 10μM |
| LOX15-1-E | Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3100 | 0.26 | Binding ≤ 10μM |
| NANH-1-B | Sialidase (cluster #1 Of 1), Bacterial | Bacteria | 5800 | 0.24 | Binding ≤ 10μM |
| Z80156-12-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other | Other | 6800 | 0.24 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 200 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX12_HUMAN | P18054 | Arachidonate 12-lipoxygenase, Human | 580 | 0.29 | Binding ≤ 1μM |
| LOX12_HUMAN | P18054 | Arachidonate 12-lipoxygenase, Human | 580 | 0.29 | Binding ≤ 10μM |
| LOX15_HUMAN | P16050 | Arachidonate 15-lipoxygenase, Human | 3100 | 0.26 | Binding ≤ 10μM |
| FAS_HUMAN | P49327 | Fatty Acid Synthase, Human | 5540 | 0.25 | Binding ≤ 10μM |
| NANH_CLOPE | P10481 | Sialidase, Clope | 5800 | 0.24 | Binding ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 6800 | 0.24 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 200 | 0.31 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| ChREBP activates metabolic gene expression | |
| Fatty Acyl-CoA Biosynthesis | |
| Synthesis of 12-eicosatetraenoic acid derivatives | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Hepoxilins (HX) and Trioxilins (TrX) | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) | |
| Vitamin B5 (pantothenate) metabolism |
