N-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl)formamide
| Internal ID | 5604ccf7-8907-4f8f-b03f-fd760686573c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | N-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl)formamide |
| SMILES (Canonical) | CC(C)CC(=O)C=C(C)CCCC(=CCCC(=CCNC=O)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)C=C(C)CCCC(=CCCC(=CCNC=O)C)C |
| InChI | InChI=1S/C21H35NO2/c1-17(2)14-21(24)15-20(5)11-7-9-18(3)8-6-10-19(4)12-13-22-16-23/h8,12,15-17H,6-7,9-11,13-14H2,1-5H3,(H,22,23) |
| InChI Key | HWWWXUSKGJVFKD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H35NO2 |
| Molecular Weight | 333.50 g/mol |
| Exact Mass | 333.266779359 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | + | 0.7071 | 70.71% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6438 | 64.38% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.7672 | 76.72% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7518 | 75.18% |
| P-glycoprotein inhibitior | - | 0.5342 | 53.42% |
| P-glycoprotein substrate | - | 0.5921 | 59.21% |
| CYP3A4 substrate | + | 0.5500 | 55.00% |
| CYP2C9 substrate | - | 0.7759 | 77.59% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.8844 | 88.44% |
| CYP2C9 inhibition | - | 0.7392 | 73.92% |
| CYP2C19 inhibition | - | 0.7624 | 76.24% |
| CYP2D6 inhibition | - | 0.8985 | 89.85% |
| CYP1A2 inhibition | - | 0.6482 | 64.82% |
| CYP2C8 inhibition | - | 0.9250 | 92.50% |
| CYP inhibitory promiscuity | - | 0.6372 | 63.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6414 | 64.14% |
| Eye corrosion | - | 0.8212 | 82.12% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.6064 | 60.64% |
| Skin corrosion | - | 0.8517 | 85.17% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7368 | 73.68% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6714 | 67.14% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | III | 0.6985 | 69.85% |
| Estrogen receptor binding | - | 0.6469 | 64.69% |
| Androgen receptor binding | - | 0.6846 | 68.46% |
| Thyroid receptor binding | + | 0.7266 | 72.66% |
| Glucocorticoid receptor binding | - | 0.6355 | 63.55% |
| Aromatase binding | + | 0.6264 | 62.64% |
| PPAR gamma | + | 0.6385 | 63.85% |
| Honey bee toxicity | - | 0.8785 | 87.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7800 | 78.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.61% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.89% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.02% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.44% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.58% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.00% | 87.16% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.80% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.27% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.75% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.18% | 94.73% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 83.07% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.77% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.24% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.84% | 98.75% |
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 | 73009343 |
| LOTUS | LTS0226317 |
| wikiData | Q105034860 |