N-(3,4-dihydroxybutyl)-2,8,9-trihydroxy-4,8-dimethylundeca-3,6-dienamide
| Internal ID | 05ac5afc-636e-4de7-9870-966a8f447c67 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N-(3,4-dihydroxybutyl)-2,8,9-trihydroxy-4,8-dimethylundeca-3,6-dienamide |
| SMILES (Canonical) | CCC(C(C)(C=CCC(=CC(C(=O)NCCC(CO)O)O)C)O)O |
| SMILES (Isomeric) | CCC(C(C)(C=CCC(=CC(C(=O)NCCC(CO)O)O)C)O)O |
| InChI | InChI=1S/C17H31NO6/c1-4-15(22)17(3,24)8-5-6-12(2)10-14(21)16(23)18-9-7-13(20)11-19/h5,8,10,13-15,19-22,24H,4,6-7,9,11H2,1-3H3,(H,18,23) |
| InChI Key | HMGJGPZHJMIGMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H31NO6 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7787 | 77.87% |
| Caco-2 | - | 0.7756 | 77.56% |
| Blood Brain Barrier | + | 0.6399 | 63.99% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6829 | 68.29% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | + | 0.5823 | 58.23% |
| P-glycoprotein inhibitior | - | 0.8035 | 80.35% |
| P-glycoprotein substrate | + | 0.5520 | 55.20% |
| CYP3A4 substrate | + | 0.5770 | 57.70% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.8816 | 88.16% |
| CYP2C9 inhibition | - | 0.8316 | 83.16% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.8309 | 83.09% |
| CYP1A2 inhibition | - | 0.7157 | 71.57% |
| CYP2C8 inhibition | - | 0.7765 | 77.65% |
| CYP inhibitory promiscuity | - | 0.7287 | 72.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9629 | 96.29% |
| Skin irritation | - | 0.7955 | 79.55% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7209 | 72.09% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5291 | 52.91% |
| skin sensitisation | - | 0.8139 | 81.39% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7328 | 73.28% |
| Acute Oral Toxicity (c) | III | 0.6312 | 63.12% |
| Estrogen receptor binding | + | 0.6110 | 61.10% |
| Androgen receptor binding | - | 0.6859 | 68.59% |
| Thyroid receptor binding | + | 0.6827 | 68.27% |
| Glucocorticoid receptor binding | + | 0.7026 | 70.26% |
| Aromatase binding | + | 0.5341 | 53.41% |
| PPAR gamma | + | 0.5358 | 53.58% |
| Honey bee toxicity | - | 0.8741 | 87.41% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6715 | 67.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.51% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.95% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.91% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.16% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.53% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.56% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.55% | 92.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.10% | 97.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.98% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.84% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.70% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.52% | 99.35% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.10% | 87.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.71% | 86.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.52% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.51% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.11% | 96.90% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 84.03% | 98.57% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 83.53% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.52% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.42% | 94.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.35% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.75% | 89.50% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 80.68% | 98.51% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.09% | 100.00% |
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 | 162816311 |
| LOTUS | LTS0115887 |
| wikiData | Q104167997 |