| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 25th, 2006 | 29 | No |
Popular Name: gamma-Mangostin gamma-Mangostin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 31271-07-5 , [31271-07-5]
1,3,6,7-Tetrahydroxy-2,8-bis(3,3-dimethylallyl)xant
1,3,6,7-Tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-9H-Xanthen-9-one
1,3,6,7-Tetrahydroxy-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) | 6.05 | 4.64 | -11.98 | 4 | 6 | 0 | 111 | 396.439 | 4 | ↓ |
| Hi High (pH 8-9.5) | 6.05 | 6.27 | -51.41 | 3 | 6 | -1 | 114 | 395.431 | 4 | ↓ |
| Hi High (pH 8-9.5) | 6.05 | 6.19 | -66.49 | 3 | 6 | -1 | 114 | 395.431 | 4 | ↓ |
| Mid Mid (pH 6-8) | 5.15 | 5.32 | -42.06 | 3 | 6 | -1 | 114 | 395.431 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6900 | 0.25 | Binding ≤ 10μM |
| FAS-1-E | Fatty Acid Synthase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1240 | 0.29 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 800 | 0.29 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 2000 | 0.28 | Binding ≤ 10μM |
| NANH-1-B | Sialidase (cluster #1 Of 1), Bacterial | Bacteria | 800 | 0.29 | Binding ≤ 10μM |
| Z80156-12-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other | Other | 6100 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 800 | 0.29 | Binding ≤ 1μM |
| NANH_CLOPE | P10481 | Sialidase, Clope | 800 | 0.29 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 800 | 0.29 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 2000 | 0.28 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 4970 | 0.26 | Binding ≤ 10μM |
| FAS_HUMAN | P49327 | Fatty Acid Synthase, Human | 1240 | 0.29 | Binding ≤ 10μM |
| NANH_CLOPE | P10481 | Sialidase, Clope | 2200 | 0.27 | Binding ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 6100 | 0.25 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| ChREBP activates metabolic gene expression | |
| COX reactions | |
| Endogenous sterols | |
| Estrogen biosynthesis | |
| Fatty Acyl-CoA Biosynthesis | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| Vitamin B5 (pantothenate) metabolism |
