Globosumone C
| Internal ID | 9ba1ad7e-2f9a-4c61-8929-f626ab97c58d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(3S,4S)-3,4-dihydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1 |
| InChI Key | QKZBVIRYEJQQDG-MADCSZMMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H16O7 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEBI:68707 |
| CHEMBL507850 |
| 2'-oxo-3'R,4'S-dihydroxypentyl orsellinate |
| Q27137128 |
| (3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6281 | 62.81% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8397 | 83.97% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8474 | 84.74% |
| P-glycoprotein inhibitior | - | 0.9532 | 95.32% |
| P-glycoprotein substrate | - | 0.8947 | 89.47% |
| CYP3A4 substrate | - | 0.5404 | 54.04% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.8847 | 88.47% |
| CYP2C9 inhibition | - | 0.8353 | 83.53% |
| CYP2C19 inhibition | - | 0.9153 | 91.53% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.6849 | 68.49% |
| CYP2C8 inhibition | - | 0.6660 | 66.60% |
| CYP inhibitory promiscuity | - | 0.9251 | 92.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8566 | 85.66% |
| Carcinogenicity (trinary) | Non-required | 0.7402 | 74.02% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.5249 | 52.49% |
| Skin irritation | - | 0.7859 | 78.59% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7503 | 75.03% |
| Micronuclear | - | 0.5485 | 54.85% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.5943 | 59.43% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6058 | 60.58% |
| Acute Oral Toxicity (c) | III | 0.7892 | 78.92% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5459 | 54.59% |
| Thyroid receptor binding | - | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.5945 | 59.45% |
| Aromatase binding | - | 0.5061 | 50.61% |
| PPAR gamma | - | 0.5198 | 51.98% |
| Honey bee toxicity | - | 0.8872 | 88.72% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9383 | 93.83% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.02% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.08% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.65% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.75% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.41% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.56% | 93.65% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.00% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.53% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.46% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.36% | 96.12% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.17% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.90% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 80.48% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44583956 |
| LOTUS | LTS0219179 |
| wikiData | Q27137128 |