Globosumone B
| Internal ID | 501b6c05-030d-41e7-acac-3ff1ca572100 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(4S)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3/t8-/m0/s1 |
| InChI Key | XPROBYNUZWGFGY-QMMMGPOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O6 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:68706 |
| CHEMBL451453 |
| 2'-oxo-4'S-hydroxypentyl orsellinate |
| Q27137127 |
| (4S)-4-hydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate |
| [(4S)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8180 | 81.80% |
| Caco-2 | + | 0.8036 | 80.36% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7978 | 79.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7921 | 79.21% |
| P-glycoprotein inhibitior | - | 0.9510 | 95.10% |
| P-glycoprotein substrate | - | 0.8815 | 88.15% |
| CYP3A4 substrate | - | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8478 | 84.78% |
| CYP3A4 inhibition | - | 0.8584 | 85.84% |
| CYP2C9 inhibition | - | 0.7173 | 71.73% |
| CYP2C19 inhibition | - | 0.8818 | 88.18% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.7111 | 71.11% |
| CYP2C8 inhibition | - | 0.6544 | 65.44% |
| CYP inhibitory promiscuity | - | 0.9014 | 90.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7577 | 75.77% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | + | 0.7499 | 74.99% |
| Skin irritation | - | 0.7842 | 78.42% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6560 | 65.60% |
| Micronuclear | - | 0.6193 | 61.93% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.4790 | 47.90% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4642 | 46.42% |
| Acute Oral Toxicity (c) | III | 0.7623 | 76.23% |
| Estrogen receptor binding | - | 0.5278 | 52.78% |
| Androgen receptor binding | - | 0.5185 | 51.85% |
| Thyroid receptor binding | - | 0.6226 | 62.26% |
| Glucocorticoid receptor binding | - | 0.4937 | 49.37% |
| Aromatase binding | - | 0.5704 | 57.04% |
| PPAR gamma | + | 0.6266 | 62.66% |
| Honey bee toxicity | - | 0.9004 | 90.04% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9410 | 94.10% |
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 | 95.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.70% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.45% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.90% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.28% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.68% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 84.60% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.78% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.66% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.65% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.09% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.80% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.45% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.96% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11482553 |
| LOTUS | LTS0136783 |
| wikiData | Q27137127 |