(1R,4S,7S,8S,12S)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene
| Internal ID | 06ab2f80-2c3c-4655-85e6-60dfe03a0e5f |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1R,4S,7S,8S,12S)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-9-5-6-11-14(4)8-7-10-12(14)15(9,11)16-13(10,2)3/h5,10-12H,6-8H2,1-4H3/t10-,11-,12-,14-,15+/m0/s1 |
| InChI Key | MMJLGRDTAHXVGD-ZCRGAIPPSA-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 | 2.80 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,4S,7S,8S,12S)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene](https://plantaedb.com/storage/docs/compounds/2023/11/1r4s7s8s12s-33711-tetramethyl-2-oxatetracyclo5410180412dodec-10-ene.jpg "2D Structure of (1R,4S,7S,8S,12S)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6766 | 67.66% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4914 | 49.14% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9705 | 97.05% |
| P-glycoprotein inhibitior | - | 0.9176 | 91.76% |
| P-glycoprotein substrate | - | 0.9220 | 92.20% |
| CYP3A4 substrate | + | 0.5995 | 59.95% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7238 | 72.38% |
| CYP3A4 inhibition | - | 0.9243 | 92.43% |
| CYP2C9 inhibition | - | 0.5436 | 54.36% |
| CYP2C19 inhibition | + | 0.5781 | 57.81% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | + | 0.6216 | 62.16% |
| CYP2C8 inhibition | - | 0.7353 | 73.53% |
| CYP inhibitory promiscuity | - | 0.6803 | 68.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4856 | 48.56% |
| Eye corrosion | - | 0.9347 | 93.47% |
| Eye irritation | - | 0.6042 | 60.42% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6089 | 60.89% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5656 | 56.56% |
| skin sensitisation | + | 0.6458 | 64.58% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.7723 | 77.23% |
| Estrogen receptor binding | - | 0.6140 | 61.40% |
| Androgen receptor binding | + | 0.5971 | 59.71% |
| Thyroid receptor binding | - | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | - | 0.7590 | 75.90% |
| Aromatase binding | - | 0.7006 | 70.06% |
| PPAR gamma | - | 0.7213 | 72.13% |
| Honey bee toxicity | - | 0.9115 | 91.15% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 88.42% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.38% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.87% | 96.43% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.60% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21579278 |
| LOTUS | LTS0161658 |
| wikiData | Q105167804 |