CID 16736882
| Internal ID | 945eecc1-9ce8-4ca9-b057-f3f7e9f4318f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (4E,8E,10E,12E,14E,16E,18E)-6,20-dihydroxy-4,18-dimethyl-21-[(10Z,12E)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15+,19-14+,20-16-,22-17+,34-31+,35-30+ |
| InChI Key | VHPBIOVAVQXSJO-LOLCBPPLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H76O11 |
| Molecular Weight | 841.10 g/mol |
| Exact Mass | 840.53876324 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.41 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8402 | 84.02% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 0.7185 | 71.85% |
| OATP1B1 inhibitior | + | 0.8064 | 80.64% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9725 | 97.25% |
| P-glycoprotein inhibitior | + | 0.7349 | 73.49% |
| P-glycoprotein substrate | + | 0.7204 | 72.04% |
| CYP3A4 substrate | + | 0.7122 | 71.22% |
| 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 | + | 0.7344 | 73.44% |
| 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 | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.6880 | 68.80% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.5508 | 55.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7800 | 78.00% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5083 | 50.83% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8113 | 81.13% |
| Acute Oral Toxicity (c) | II | 0.3946 | 39.46% |
| Estrogen receptor binding | + | 0.7588 | 75.88% |
| Androgen receptor binding | + | 0.6432 | 64.32% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.7379 | 73.79% |
| Aromatase binding | - | 0.5373 | 53.73% |
| PPAR gamma | + | 0.7571 | 75.71% |
| Honey bee toxicity | - | 0.7010 | 70.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 | 98.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.37% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.24% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.73% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.51% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.69% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.55% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.91% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.21% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.13% | 97.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.04% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.66% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.26% | 92.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.96% | 96.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.73% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.51% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.46% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.04% | 96.77% |
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 | 16736882 |
| LOTUS | LTS0206491 |
| wikiData | Q77423676 |