(1R,4S,7R)-1,3,3-trimethyl-7-(5-methylidenecyclopenten-1-yl)-2-oxabicyclo[2.2.1]heptane
| Internal ID | 2f7fd9af-4902-4cc5-9e24-9efe1fd7a6e3 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1R,4S,7R)-1,3,3-trimethyl-7-(5-methylidenecyclopenten-1-yl)-2-oxabicyclo[2.2.1]heptane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-10-6-5-7-11(10)13-12-8-9-15(13,4)16-14(12,2)3/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15+/m0/s1 |
| InChI Key | NHPDMJIPAMOTCH-KCQAQPDRSA-N |
| Popularity | 2 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 | 2.60 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4S,7R)-1,3,3-trimethyl-7-(5-methylidenecyclopenten-1-yl)-2-oxabicyclo[2.2.1]heptane](https://plantaedb.com/storage/docs/compounds/2023/11/1r4s7r-133-trimethyl-7-5-methylidenecyclopenten-1-yl-2-oxabicyclo221heptane.jpg "2D Structure of (1R,4S,7R)-1,3,3-trimethyl-7-(5-methylidenecyclopenten-1-yl)-2-oxabicyclo[2.2.1]heptane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.8678 | 86.78% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3925 | 39.25% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9183 | 91.83% |
| OATP1B3 inhibitior | + | 0.8438 | 84.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | - | 0.8890 | 88.90% |
| P-glycoprotein substrate | - | 0.9214 | 92.14% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7673 | 76.73% |
| CYP3A4 inhibition | - | 0.7140 | 71.40% |
| CYP2C9 inhibition | - | 0.7848 | 78.48% |
| CYP2C19 inhibition | - | 0.5712 | 57.12% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.5283 | 52.83% |
| CYP2C8 inhibition | + | 0.4629 | 46.29% |
| CYP inhibitory promiscuity | - | 0.6008 | 60.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5061 | 50.61% |
| Eye corrosion | - | 0.9578 | 95.78% |
| Eye irritation | - | 0.5842 | 58.42% |
| Skin irritation | + | 0.5572 | 55.72% |
| Skin corrosion | - | 0.9090 | 90.90% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4823 | 48.23% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5166 | 51.66% |
| skin sensitisation | + | 0.6811 | 68.11% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5514 | 55.14% |
| Acute Oral Toxicity (c) | III | 0.7324 | 73.24% |
| Estrogen receptor binding | - | 0.5793 | 57.93% |
| Androgen receptor binding | - | 0.5813 | 58.13% |
| Thyroid receptor binding | - | 0.7258 | 72.58% |
| Glucocorticoid receptor binding | - | 0.6794 | 67.94% |
| Aromatase binding | - | 0.8135 | 81.35% |
| PPAR gamma | - | 0.7622 | 76.22% |
| Honey bee toxicity | - | 0.8666 | 86.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8893 | 88.93% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.49% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.21% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.35% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.14% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.55% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.68% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.18% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162891904 |
| LOTUS | LTS0183094 |
| wikiData | Q105179530 |