6-Hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid
| Internal ID | 6780b36e-06c9-436e-852b-27ea84101952 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H76O10/c1-31(18-13-9-8-10-15-20-37(46)27-32(2)24-25-44(51)52)26-34(4)35(5)43-28-38(47)21-17-23-39(54-7)22-16-12-11-14-19-33(3)40(48)29-41(49)36(6)42(50)30-45(53)55-43/h8-12,14-16,26,32-43,46-50H,13,17-25,27-30H2,1-7H3,(H,51,52) |
| InChI Key | QOJUVWWXRXLGFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H76O10 |
| Molecular Weight | 777.10 g/mol |
| Exact Mass | 776.54384862 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8402 | 84.02% |
| Caco-2 | - | 0.8617 | 86.17% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 0.7246 | 72.46% |
| OATP1B1 inhibitior | + | 0.7747 | 77.47% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | + | 0.7259 | 72.59% |
| P-glycoprotein substrate | + | 0.7538 | 75.38% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 0.8423 | 84.23% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | + | 0.5291 | 52.91% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.6024 | 60.24% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.8138 | 81.38% |
| CYP2C8 inhibition | + | 0.7038 | 70.38% |
| CYP inhibitory promiscuity | - | 0.9421 | 94.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8871 | 88.71% |
| Carcinogenicity (trinary) | Non-required | 0.7472 | 74.72% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.6880 | 68.80% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.5701 | 57.01% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8256 | 82.56% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5992 | 59.92% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6982 | 69.82% |
| Acute Oral Toxicity (c) | II | 0.3946 | 39.46% |
| Estrogen receptor binding | + | 0.7634 | 76.34% |
| Androgen receptor binding | + | 0.6763 | 67.63% |
| Thyroid receptor binding | - | 0.5147 | 51.47% |
| Glucocorticoid receptor binding | + | 0.7010 | 70.10% |
| Aromatase binding | - | 0.5696 | 56.96% |
| PPAR gamma | + | 0.7337 | 73.37% |
| Honey bee toxicity | - | 0.7418 | 74.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9402 | 94.02% |
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 | 99.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.56% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.46% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.44% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.18% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.96% | 93.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.43% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.37% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.28% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.89% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.62% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.00% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.57% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.20% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.19% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.75% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.64% | 96.47% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.52% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.24% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.19% | 91.49% |
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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| There are no matching plants. |
| PubChem | 162901022 |
| LOTUS | LTS0001491 |
| wikiData | Q104196025 |