Oncostemonol A
| Internal ID | c5f44d23-41c3-4265-846e-e81ad70ca4e5 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [3-[(Z)-16-(3-acetyloxy-5-hydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1)O)CCCCCCCC=CCCCCCCCC2=CC(=CC(=C2)OC(=O)C)O |
| SMILES (Isomeric) | CC(=O)OC1=CC(=CC(=C1)O)CCCCCCC/C=C\CCCCCCCC2=CC(=CC(=C2)OC(=O)C)O |
| InChI | InChI=1S/C32H44O6/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/h3-4,19-24,35-36H,5-18H2,1-2H3/b4-3- |
| InChI Key | KKAFTGMKZVJNPP-ARJAWSKDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H44O6 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 7.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| (8Z)-hexadec-8-ene-1,16-diylbis-5-hydroxy-3,1-phenylene diacetate |
| 1,3-benzenediol, 5,5'-[(8Z)-8-hexadecene-1,16-diyl]bis-, diacetate |
| [3-[(Z)-16-(3-acetyloxy-5-hydroxyphenyl)hexadec-8-enyl]-5-hydroxyphenyl] acetate |
| Acetic acid 3-[16-(3-acetoxy-5-hydroxy-phenyl)-hexadec-8-enyl]-5-hydroxy-phenyl ester |
| (8'Z)-1-Acetoxy-3-hydroxy-5-[16'-(3''-acetoxy-5''-hydroxyphenyl)-8'-hexadecen-1'-yl]benzene |
| 1,3-benzenediol, 5,5'-((8Z)-8-hexadecene-1,16-diyl)bis-, diacetate |
| (3-((Z)-16-(3-acetyloxy-5-hydroxyphenyl)hexadec-8-enyl)-5-hydroxyphenyl) acetate |
| Acetic acid 3-(16-(3-acetoxy-5-hydroxy-phenyl)-hexadec-8-enyl)-5-hydroxy-phenyl ester |
| (8'Z)-1-Acetoxy-3-hydroxy-5-(16'-(3''-acetoxy-5''-hydroxyphenyl)-8'-hexadecen-1'-yl)benzene |
| RefChem:168248 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9501 | 95.01% |
| Caco-2 | - | 0.7751 | 77.51% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.9252 | 92.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | + | 0.7973 | 79.73% |
| P-glycoprotein substrate | - | 0.8508 | 85.08% |
| CYP3A4 substrate | + | 0.5383 | 53.83% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | + | 0.5112 | 51.12% |
| CYP2C9 inhibition | + | 0.6082 | 60.82% |
| CYP2C19 inhibition | + | 0.6162 | 61.62% |
| CYP2D6 inhibition | - | 0.8204 | 82.04% |
| CYP1A2 inhibition | - | 0.6465 | 64.65% |
| CYP2C8 inhibition | - | 0.6010 | 60.10% |
| CYP inhibitory promiscuity | - | 0.5417 | 54.17% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7659 | 76.59% |
| Carcinogenicity (trinary) | Non-required | 0.6853 | 68.53% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8291 | 82.91% |
| Skin irritation | - | 0.8703 | 87.03% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3793 | 37.93% |
| Micronuclear | - | 0.6641 | 66.41% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | - | 0.9134 | 91.34% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5411 | 54.11% |
| Acute Oral Toxicity (c) | III | 0.6571 | 65.71% |
| Estrogen receptor binding | + | 0.6907 | 69.07% |
| Androgen receptor binding | + | 0.6433 | 64.33% |
| Thyroid receptor binding | - | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.6177 | 61.77% |
| Aromatase binding | + | 0.5193 | 51.93% |
| PPAR gamma | + | 0.6697 | 66.97% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6562 | 65.62% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.55% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.42% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.10% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.17% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.75% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.68% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.73% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.88% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.85% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 643740 |
| LOTUS | LTS0211103 |
| wikiData | Q105142075 |