Oncostemonol F
| Internal ID | 0233e800-ea33-42c2-84e3-52b407f1c658 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O6/c1-25(33)37-31-21-27(19-29(35)23-31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28-20-30(36)24-32(22-28)38-26(2)34/h19-24,35-36H,3-18H2,1-2H3 |
| InChI Key | YJDPHCQLIXRAGR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 8.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| CHEMBL465257 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9312 | 93.12% |
| Caco-2 | - | 0.7612 | 76.12% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.9546 | 95.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.8989 | 89.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9271 | 92.71% |
| P-glycoprotein inhibitior | + | 0.7322 | 73.22% |
| P-glycoprotein substrate | - | 0.8506 | 85.06% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.6598 | 65.98% |
| CYP2C9 inhibition | + | 0.6234 | 62.34% |
| CYP2C19 inhibition | + | 0.5486 | 54.86% |
| CYP2D6 inhibition | - | 0.8400 | 84.00% |
| CYP1A2 inhibition | - | 0.7200 | 72.00% |
| CYP2C8 inhibition | - | 0.7092 | 70.92% |
| CYP inhibitory promiscuity | - | 0.6822 | 68.22% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7588 | 75.88% |
| Carcinogenicity (trinary) | Non-required | 0.7225 | 72.25% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.7870 | 78.70% |
| Skin irritation | - | 0.8836 | 88.36% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4387 | 43.87% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.9630 | 96.30% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6840 | 68.40% |
| Acute Oral Toxicity (c) | III | 0.7178 | 71.78% |
| Estrogen receptor binding | + | 0.6449 | 64.49% |
| Androgen receptor binding | + | 0.6068 | 60.68% |
| Thyroid receptor binding | - | 0.5688 | 56.88% |
| Glucocorticoid receptor binding | - | 0.4685 | 46.85% |
| Aromatase binding | + | 0.5496 | 54.96% |
| PPAR gamma | + | 0.6405 | 64.05% |
| Honey bee toxicity | - | 0.7984 | 79.84% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5307 | 53.07% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.09% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.12% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.21% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.06% | 96.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.62% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.73% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.69% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.25% | 92.68% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.65% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.51% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 10346796 |
| LOTUS | LTS0190261 |
| wikiData | Q105349193 |