Paeciloxazine
| Internal ID | 24487882-f8dc-421f-818c-b129ce4ca74d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [2-acetyloxy-3,8-dimethyl-5-(2-methyloxiran-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl] 9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N2O7/c1-15-10-11-19(28(4)14-35-28)18-12-16(2)24(36-17(3)32)25(23(15)18)37-26(33)21-13-29(34)20-8-6-7-9-22(20)31(5)38-27(29)30-21/h6-9,12,15,18-19,21,23-25,27,30,34H,10-11,13-14H2,1-5H3 |
| InChI Key | RMGVCOCXWDORPG-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H38N2O7 |
| Molecular Weight | 526.60 g/mol |
| Exact Mass | 526.26790156 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| [2-acetyloxy-3,8-dimethyl-5-(2-methyloxiran-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl] 9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9158 | 91.58% |
| Caco-2 | - | 0.7356 | 73.56% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5478 | 54.78% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8811 | 88.11% |
| BSEP inhibitior | + | 0.8501 | 85.01% |
| P-glycoprotein inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein substrate | + | 0.7286 | 72.86% |
| CYP3A4 substrate | + | 0.7348 | 73.48% |
| CYP2C9 substrate | - | 0.7923 | 79.23% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.6933 | 69.33% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | - | 0.6525 | 65.25% |
| CYP2D6 inhibition | - | 0.8672 | 86.72% |
| CYP1A2 inhibition | - | 0.7596 | 75.96% |
| CYP2C8 inhibition | + | 0.5996 | 59.96% |
| CYP inhibitory promiscuity | - | 0.7819 | 78.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5139 | 51.39% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.7487 | 74.87% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.5540 | 55.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6500 | 65.00% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7032 | 70.32% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5968 | 59.68% |
| Acute Oral Toxicity (c) | III | 0.5861 | 58.61% |
| Estrogen receptor binding | + | 0.7372 | 73.72% |
| Androgen receptor binding | + | 0.7087 | 70.87% |
| Thyroid receptor binding | + | 0.6120 | 61.20% |
| Glucocorticoid receptor binding | + | 0.7672 | 76.72% |
| Aromatase binding | + | 0.6467 | 64.67% |
| PPAR gamma | + | 0.7365 | 73.65% |
| Honey bee toxicity | - | 0.7554 | 75.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.76% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.66% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.48% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.03% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.75% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.35% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.21% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.67% | 94.80% |
| CHEMBL5028 | O14672 | ADAM10 | 83.71% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.05% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.35% | 82.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.70% | 96.39% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.37% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.15% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10369606 |
| LOTUS | LTS0001985 |
| wikiData | Q75067324 |