(1R,9S)-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
| Internal ID | 7ce3a054-d35d-41cd-8e88-1689f49dbb66 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (1R,9S)-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-5-6-11-12(9-10)16-13-7-8-15(11,4)14(13,2)3/h5-6,9,13H,7-8H2,1-4H3/t13-,15-/m0/s1 |
| InChI Key | YGEJHDSOGNKMJK-ZFWWWQNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,9S)-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1r9s-151212-tetramethyl-8-oxatricyclo721027dodeca-2735-triene.jpg "2D Structure of (1R,9S)-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9518 | 95.18% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4569 | 45.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7390 | 73.90% |
| P-glycoprotein inhibitior | - | 0.9521 | 95.21% |
| P-glycoprotein substrate | - | 0.8672 | 86.72% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | + | 0.4205 | 42.05% |
| CYP3A4 inhibition | - | 0.8896 | 88.96% |
| CYP2C9 inhibition | - | 0.7705 | 77.05% |
| CYP2C19 inhibition | - | 0.6075 | 60.75% |
| CYP2D6 inhibition | - | 0.8705 | 87.05% |
| CYP1A2 inhibition | + | 0.6267 | 62.67% |
| CYP2C8 inhibition | - | 0.7700 | 77.00% |
| CYP inhibitory promiscuity | - | 0.6785 | 67.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5683 | 56.83% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | - | 0.6413 | 64.13% |
| Skin irritation | - | 0.5729 | 57.29% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4306 | 43.06% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6430 | 64.30% |
| skin sensitisation | + | 0.5136 | 51.36% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6611 | 66.11% |
| Acute Oral Toxicity (c) | III | 0.6440 | 64.40% |
| Estrogen receptor binding | - | 0.6574 | 65.74% |
| Androgen receptor binding | + | 0.5743 | 57.43% |
| Thyroid receptor binding | + | 0.5300 | 53.00% |
| Glucocorticoid receptor binding | - | 0.9040 | 90.40% |
| Aromatase binding | - | 0.8042 | 80.42% |
| PPAR gamma | - | 0.5711 | 57.11% |
| Honey bee toxicity | - | 0.9085 | 90.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9109 | 91.09% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.85% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.57% | 86.00% |
| CHEMBL240 | Q12809 | HERG | 89.53% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.95% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.35% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.25% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.07% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.75% | 93.40% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.06% | 93.18% |
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 | 23425328 |
| LOTUS | LTS0072288 |
| wikiData | Q105348037 |