Oncostemonol C
| Internal ID | e2c6c7bf-c518-44ed-987b-7d47bf3cb17f |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-[(Z)-16-(3-hydroxy-5-methoxyphenyl)hexadec-8-enyl]-5-methoxyphenol |
| SMILES (Canonical) | COC1=CC(=CC(=C1)O)CCCCCCCC=CCCCCCCCC2=CC(=CC(=C2)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1)O)CCCCCCC/C=C\CCCCCCCC2=CC(=CC(=C2)OC)O |
| InChI | InChI=1S/C30H44O4/c1-33-29-21-25(19-27(31)23-29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26-20-28(32)24-30(22-26)34-2/h3-4,19-24,31-32H,5-18H2,1-2H3/b4-3- |
| InChI Key | KPPYITHYSCWOGH-ARJAWSKDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 8.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| 3-((Z)-16-(3-hydroxy-5-methoxyphenyl)hexadec-8-enyl)-5-methoxyphenol |
| 3-[(Z)-16-(3-hydroxy-5-methoxyphenyl)hexadec-8-enyl]-5-methoxyphenol |
| RefChem:168250 |
| 474955-75-4 |
| CHEMBL464026 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.6956 | 69.56% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8787 | 87.87% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.7815 | 78.15% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9319 | 93.19% |
| P-glycoprotein inhibitior | + | 0.8321 | 83.21% |
| P-glycoprotein substrate | - | 0.8430 | 84.30% |
| CYP3A4 substrate | - | 0.5092 | 50.92% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | + | 0.4311 | 43.11% |
| CYP3A4 inhibition | + | 0.6556 | 65.56% |
| CYP2C9 inhibition | - | 0.5664 | 56.64% |
| CYP2C19 inhibition | + | 0.7825 | 78.25% |
| CYP2D6 inhibition | - | 0.7571 | 75.71% |
| CYP1A2 inhibition | + | 0.7058 | 70.58% |
| CYP2C8 inhibition | + | 0.5291 | 52.91% |
| CYP inhibitory promiscuity | + | 0.7990 | 79.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6925 | 69.25% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.7755 | 77.55% |
| Skin irritation | - | 0.8366 | 83.66% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7891 | 78.91% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7967 | 79.67% |
| skin sensitisation | - | 0.8206 | 82.06% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7439 | 74.39% |
| Acute Oral Toxicity (c) | III | 0.6992 | 69.92% |
| Estrogen receptor binding | + | 0.8093 | 80.93% |
| Androgen receptor binding | + | 0.6585 | 65.85% |
| Thyroid receptor binding | + | 0.5671 | 56.71% |
| Glucocorticoid receptor binding | + | 0.6594 | 65.94% |
| Aromatase binding | + | 0.5334 | 53.34% |
| PPAR gamma | + | 0.7766 | 77.66% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6762 | 67.62% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 97.10% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.68% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.62% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.67% | 92.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.52% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.66% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.10% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.23% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.76% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.31% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10389903 |
| LOTUS | LTS0222169 |
| wikiData | Q105144318 |