(1S,5S,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodeca-2,6-diene
| Internal ID | 8f661d34-1d3e-407c-b607-614784b3256c |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | (1S,5S,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodeca-2,6-diene |
| SMILES (Canonical) | CC1=CCC2CC3(C1CC=C3C)OC2(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2C[C@@]3([C@H]1CC=C3C)OC2(C)C |
| InChI | InChI=1S/C15H22O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h5-6,12-13H,7-9H2,1-4H3/t12-,13-,15+/m0/s1 |
| InChI Key | KVJMJCYPKZHEPD-KCQAQPDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,5S,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodeca-2,6-diene](https://plantaedb.com/storage/docs/compounds/2023/11/1s5s9s-261010-tetramethyl-11-oxatricyclo721015dodeca-26-diene.jpg "2D Structure of (1S,5S,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodeca-2,6-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7908 | 79.08% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5521 | 55.21% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9305 | 93.05% |
| P-glycoprotein inhibitior | - | 0.9517 | 95.17% |
| P-glycoprotein substrate | - | 0.8993 | 89.93% |
| CYP3A4 substrate | - | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7210 | 72.10% |
| CYP3A4 inhibition | - | 0.9454 | 94.54% |
| CYP2C9 inhibition | - | 0.7174 | 71.74% |
| CYP2C19 inhibition | - | 0.5510 | 55.10% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.6082 | 60.82% |
| CYP2C8 inhibition | - | 0.8808 | 88.08% |
| CYP inhibitory promiscuity | - | 0.7076 | 70.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6817 | 68.17% |
| Carcinogenicity (trinary) | Non-required | 0.4946 | 49.46% |
| Eye corrosion | - | 0.9111 | 91.11% |
| Eye irritation | - | 0.5594 | 55.94% |
| Skin irritation | + | 0.5085 | 50.85% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6511 | 65.11% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6739 | 67.39% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4720 | 47.20% |
| Acute Oral Toxicity (c) | III | 0.7513 | 75.13% |
| Estrogen receptor binding | - | 0.7584 | 75.84% |
| Androgen receptor binding | - | 0.6682 | 66.82% |
| Thyroid receptor binding | - | 0.7179 | 71.79% |
| Glucocorticoid receptor binding | - | 0.8484 | 84.84% |
| Aromatase binding | - | 0.8061 | 80.61% |
| PPAR gamma | - | 0.5378 | 53.78% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8958 | 89.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.91% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.03% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.97% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21579280 |
| LOTUS | LTS0197360 |
| wikiData | Q105146554 |