2-Methoxy-9,10,11-trimethyl-3-oxatricyclo[7.3.1.02,6]trideca-5,10-dien-4-one
| Internal ID | 37367bf5-e156-4e72-a3b2-0bdd64e3a73d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 2-methoxy-9,10,11-trimethyl-3-oxatricyclo[7.3.1.02,6]trideca-5,10-dien-4-one |
| SMILES (Canonical) | CC1=C(C2(CCC3=CC(=O)OC3(C(C1)C2)OC)C)C |
| SMILES (Isomeric) | CC1=C(C2(CCC3=CC(=O)OC3(C(C1)C2)OC)C)C |
| InChI | InChI=1S/C16H22O3/c1-10-7-13-9-15(3,11(10)2)6-5-12-8-14(17)19-16(12,13)18-4/h8,13H,5-7,9H2,1-4H3 |
| InChI Key | YJFCMNLPJQAZPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O3 |
| Molecular Weight | 262.34 g/mol |
| Exact Mass | 262.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-Methoxy-9,10,11-trimethyl-3-oxatricyclo[7.3.1.02,6]trideca-5,10-dien-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-methoxy-91011-trimethyl-3-oxatricyclo731026trideca-510-dien-4-one.jpg "2D Structure of 2-Methoxy-9,10,11-trimethyl-3-oxatricyclo[7.3.1.02,6]trideca-5,10-dien-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8846 | 88.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5619 | 56.19% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8483 | 84.83% |
| OATP1B3 inhibitior | + | 0.9728 | 97.28% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7098 | 70.98% |
| P-glycoprotein inhibitior | - | 0.8374 | 83.74% |
| P-glycoprotein substrate | - | 0.7686 | 76.86% |
| CYP3A4 substrate | + | 0.6434 | 64.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.8350 | 83.50% |
| CYP2C9 inhibition | - | 0.7572 | 75.72% |
| CYP2C19 inhibition | - | 0.6816 | 68.16% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | + | 0.7549 | 75.49% |
| CYP2C8 inhibition | - | 0.6776 | 67.76% |
| CYP inhibitory promiscuity | - | 0.7662 | 76.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5341 | 53.41% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | - | 0.7540 | 75.40% |
| Skin irritation | - | 0.5618 | 56.18% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6148 | 61.48% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5962 | 59.62% |
| skin sensitisation | - | 0.7033 | 70.33% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5320 | 53.20% |
| Acute Oral Toxicity (c) | II | 0.4320 | 43.20% |
| Estrogen receptor binding | - | 0.4864 | 48.64% |
| Androgen receptor binding | + | 0.6066 | 60.66% |
| Thyroid receptor binding | - | 0.4930 | 49.30% |
| Glucocorticoid receptor binding | - | 0.5947 | 59.47% |
| Aromatase binding | - | 0.5394 | 53.94% |
| PPAR gamma | + | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.7778 | 77.78% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.01% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.76% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.03% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.83% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.98% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.48% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.95% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.78% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.38% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74028400 |
| LOTUS | LTS0251484 |
| wikiData | Q105349219 |