(1R,10R,13S)-10,11,13-trimethyl-3-oxatricyclo[8.2.1.02,6]trideca-2(6),4,11-triene
| Internal ID | 92532c97-05cf-4170-9e7b-f57aab909eb1 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (1R,10R,13S)-10,11,13-trimethyl-3-oxatricyclo[8.2.1.02,6]trideca-2(6),4,11-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-9-13-11(2)15(10,3)7-4-5-12-6-8-16-14(12)13/h6,8-9,11,13H,4-5,7H2,1-3H3/t11-,13+,15-/m0/s1 |
| InChI Key | FWYPGFAVERTNKR-LNSITVRQSA-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) | 13.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,10R,13S)-10,11,13-trimethyl-3-oxatricyclo[8.2.1.02,6]trideca-2(6),4,11-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1r10r13s-101113-trimethyl-3-oxatricyclo821026trideca-26411-triene.jpg "2D Structure of (1R,10R,13S)-10,11,13-trimethyl-3-oxatricyclo[8.2.1.02,6]trideca-2(6),4,11-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.9126 | 91.26% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4364 | 43.64% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8602 | 86.02% |
| P-glycoprotein inhibitior | - | 0.8998 | 89.98% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | + | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7027 | 70.27% |
| CYP3A4 inhibition | - | 0.8899 | 88.99% |
| CYP2C9 inhibition | - | 0.7663 | 76.63% |
| CYP2C19 inhibition | + | 0.5668 | 56.68% |
| CYP2D6 inhibition | - | 0.8630 | 86.30% |
| CYP1A2 inhibition | + | 0.7923 | 79.23% |
| CYP2C8 inhibition | - | 0.7675 | 76.75% |
| CYP inhibitory promiscuity | + | 0.7115 | 71.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.3541 | 35.41% |
| Eye corrosion | - | 0.9564 | 95.64% |
| Eye irritation | - | 0.9710 | 97.10% |
| Skin irritation | + | 0.5571 | 55.71% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.7034 | 70.34% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6488 | 64.88% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | + | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8945 | 89.45% |
| Acute Oral Toxicity (c) | III | 0.5789 | 57.89% |
| Estrogen receptor binding | - | 0.6103 | 61.03% |
| Androgen receptor binding | + | 0.5596 | 55.96% |
| Thyroid receptor binding | - | 0.7252 | 72.52% |
| Glucocorticoid receptor binding | - | 0.7042 | 70.42% |
| Aromatase binding | + | 0.6318 | 63.18% |
| PPAR gamma | - | 0.7164 | 71.64% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9338 | 93.38% |
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 | 92.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.43% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.44% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.49% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.39% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.60% | 91.49% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.77% | 94.03% |
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 | 163189103 |
| LOTUS | LTS0229280 |
| wikiData | Q105003722 |