CID 44543727
| Internal ID | 91a1f2a9-ee17-4d36-9deb-829d60f58489 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (2E,6E,8S,9S,10R,11R,12E,14S)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41NO8/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)26(34)19(3)27(35)22(36-4)12-7-5-6-8-13-25(32)33/h7-8,12-14,17,19-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19+,22-,26-,27-/m0/s1 |
| InChI Key | YQDJUXPUIRGKNV-NRWIMSPQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C27H41NO8 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| SCHEMBL9009372 |
| CHEMBL1221965 |
| YQDJUXPUIRGKNV-NRWIMSPQSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7193 | 71.93% |
| Caco-2 | - | 0.8084 | 80.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6828 | 68.28% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7072 | 70.72% |
| BSEP inhibitior | + | 0.5838 | 58.38% |
| P-glycoprotein inhibitior | + | 0.6365 | 63.65% |
| P-glycoprotein substrate | + | 0.5504 | 55.04% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.9029 | 90.29% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.8538 | 85.38% |
| CYP2D6 inhibition | - | 0.8511 | 85.11% |
| CYP1A2 inhibition | - | 0.8456 | 84.56% |
| CYP2C8 inhibition | + | 0.4507 | 45.07% |
| CYP inhibitory promiscuity | - | 0.9232 | 92.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9828 | 98.28% |
| Carcinogenicity (trinary) | Non-required | 0.6590 | 65.90% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9310 | 93.10% |
| Skin irritation | - | 0.7244 | 72.44% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6372 | 63.72% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5032 | 50.32% |
| skin sensitisation | - | 0.8884 | 88.84% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7480 | 74.80% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.8021 | 80.21% |
| Androgen receptor binding | - | 0.5658 | 56.58% |
| Thyroid receptor binding | - | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | + | 0.7425 | 74.25% |
| Aromatase binding | - | 0.4836 | 48.36% |
| PPAR gamma | + | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.7510 | 75.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.6884 | 68.84% |
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 | 97.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.61% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.61% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.71% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.54% | 92.88% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.71% | 99.35% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.34% | 90.08% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 84.36% | 97.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.35% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.78% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.74% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.39% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.55% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44543727 |
| LOTUS | LTS0079349 |
| wikiData | Q105352154 |