Phthoxazolin
| Internal ID | 2daa6d8c-70e2-41a9-8943-96e81598ab07 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide |
| SMILES (Canonical) | CC(=CC=CC=CCC1=CN=CO1)C(C(C)(C)C(=O)N)O |
| SMILES (Isomeric) | C/C(=C/C=C\C=C\CC1=CN=CO1)/[C@H](C(C)(C)C(=O)N)O |
| InChI | InChI=1S/C16H22N2O3/c1-12(14(19)16(2,3)15(17)20)8-6-4-5-7-9-13-10-18-11-21-13/h4-8,10-11,14,19H,9H2,1-3H3,(H2,17,20)/b6-4-,7-5+,12-8-/t14-/m1/s1 |
| InChI Key | MRTUFVRJHFZVOT-FJOYPXEJSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C16H22N2O3 |
| Molecular Weight | 290.36 g/mol |
| Exact Mass | 290.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 89.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 130288-22-1 |
| Inthomycin A |
| (R-(Z,Z,E))-3-Hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-4,6,8-decatrienamide |
| (3R,4Z,6Z,8E)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide |
| MEGxm0_000370 |
| 4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (R-(Z,Z,E))- |
| NCGC00380954-01 |
| NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,6Z,8E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | + | 0.5235 | 52.35% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6215 | 62.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8432 | 84.32% |
| P-glycoprotein inhibitior | - | 0.8314 | 83.14% |
| P-glycoprotein substrate | - | 0.7108 | 71.08% |
| CYP3A4 substrate | - | 0.5340 | 53.40% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.8721 | 87.21% |
| CYP2C9 inhibition | - | 0.6008 | 60.08% |
| CYP2C19 inhibition | - | 0.7463 | 74.63% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | - | 0.7015 | 70.15% |
| CYP2C8 inhibition | - | 0.7067 | 70.67% |
| CYP inhibitory promiscuity | - | 0.5846 | 58.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4736 | 47.36% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9885 | 98.85% |
| Skin irritation | - | 0.7825 | 78.25% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6796 | 67.96% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.8223 | 82.23% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7457 | 74.57% |
| Acute Oral Toxicity (c) | III | 0.5312 | 53.12% |
| Estrogen receptor binding | + | 0.8460 | 84.60% |
| Androgen receptor binding | - | 0.7821 | 78.21% |
| Thyroid receptor binding | + | 0.5802 | 58.02% |
| Glucocorticoid receptor binding | + | 0.6503 | 65.03% |
| Aromatase binding | + | 0.7390 | 73.90% |
| PPAR gamma | + | 0.6291 | 62.91% |
| Honey bee toxicity | - | 0.9226 | 92.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9082 | 90.82% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.17% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.90% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.28% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.91% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.62% | 100.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.39% | 97.88% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.01% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6439292 |
| LOTUS | LTS0011985 |
| wikiData | Q76386701 |