5-[formyl(methyl)amino]-N-methyl-3-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trienyl)imidazole-4-carboxamide
| Internal ID | c3e348d1-3a41-4a8d-8177-838de0df2d81 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-[formyl(methyl)amino]-N-methyl-3-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trienyl)imidazole-4-carboxamide |
| SMILES (Canonical) | CC(C)CC(=O)CC(=CCCC(=CCCC(=CCN1C=NC(=C1C(=O)NC)N(C)C=O)C)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)CC(=CCCC(=CCCC(=CCN1C=NC(=C1C(=O)NC)N(C)C=O)C)C)C |
| InChI | InChI=1S/C27H42N4O3/c1-20(2)16-24(33)17-23(5)13-9-11-21(3)10-8-12-22(4)14-15-31-18-29-26(30(7)19-32)25(31)27(34)28-6/h10,13-14,18-20H,8-9,11-12,15-17H2,1-7H3,(H,28,34) |
| InChI Key | TUQVFEKZBCAKLE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H42N4O3 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.32569121 g/mol |
| Topological Polar Surface Area (TPSA) | 84.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 5-[formyl(methyl)amino]-N-methyl-3-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trienyl)imidazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/ae054dc0-876b-11ee-8c51-6b2f1834fd2d.jpg "2D Structure of 5-[formyl(methyl)amino]-N-methyl-3-(3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trienyl)imidazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | - | 0.6683 | 66.83% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6652 | 66.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.7872 | 78.72% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8743 | 87.43% |
| P-glycoprotein inhibitior | + | 0.7841 | 78.41% |
| P-glycoprotein substrate | + | 0.6965 | 69.65% |
| CYP3A4 substrate | + | 0.5916 | 59.16% |
| CYP2C9 substrate | + | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.7781 | 77.81% |
| CYP2C9 inhibition | - | 0.5974 | 59.74% |
| CYP2C19 inhibition | + | 0.5077 | 50.77% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | - | 0.6543 | 65.43% |
| CYP2C8 inhibition | - | 0.8235 | 82.35% |
| CYP inhibitory promiscuity | - | 0.6660 | 66.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5815 | 58.15% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9601 | 96.01% |
| Skin irritation | - | 0.7756 | 77.56% |
| Skin corrosion | - | 0.9059 | 90.59% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4099 | 40.99% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8631 | 86.31% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7551 | 75.51% |
| Acute Oral Toxicity (c) | III | 0.7243 | 72.43% |
| Estrogen receptor binding | + | 0.5875 | 58.75% |
| Androgen receptor binding | - | 0.5902 | 59.02% |
| Thyroid receptor binding | + | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | + | 0.6226 | 62.26% |
| Aromatase binding | + | 0.6162 | 61.62% |
| PPAR gamma | + | 0.6646 | 66.46% |
| Honey bee toxicity | - | 0.7836 | 78.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9048 | 90.48% |
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 | 98.45% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.70% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.73% | 89.34% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.63% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.18% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.05% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.57% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.33% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.40% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.50% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.92% | 96.90% |
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 | 73323771 |
| LOTUS | LTS0015461 |
| wikiData | Q105264955 |