[(1R,7R,8R,9S,11R)-11-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-en-2-yl]methanol
| Internal ID | b83cca1b-a2a6-440a-9e15-284ba2788dcd |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | [(1R,7R,8R,9S,11R)-11-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-en-2-yl]methanol |
| SMILES (Canonical) | CC1C2CC(C(O2)OC)C(=C3C1CC(C3)(C)C)CO |
| SMILES (Isomeric) | C[C@H]1[C@@H]2C[C@@H]([C@@H](O2)OC)C(=C3[C@@H]1CC(C3)(C)C)CO |
| InChI | InChI=1S/C16H26O3/c1-9-11-6-16(2,3)7-12(11)13(8-17)10-5-14(9)19-15(10)18-4/h9-11,14-15,17H,5-8H2,1-4H3/t9-,10-,11-,14+,15-/m1/s1 |
| InChI Key | YICABYFSQXURPV-VIDBKGRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O3 |
| Molecular Weight | 266.38 g/mol |
| Exact Mass | 266.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,7R,8R,9S,11R)-11-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-en-2-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/1r7r8r9s11r-11-methoxy-558-trimethyl-10-oxatricyclo721037dodec-2-en-2-ylmethanol.jpg "2D Structure of [(1R,7R,8R,9S,11R)-11-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-en-2-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | + | 0.8247 | 82.47% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5814 | 58.14% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9084 | 90.84% |
| P-glycoprotein inhibitior | - | 0.7928 | 79.28% |
| P-glycoprotein substrate | - | 0.7520 | 75.20% |
| CYP3A4 substrate | + | 0.6037 | 60.37% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8018 | 80.18% |
| CYP3A4 inhibition | - | 0.6968 | 69.68% |
| CYP2C9 inhibition | - | 0.7082 | 70.82% |
| CYP2C19 inhibition | - | 0.7353 | 73.53% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.6631 | 66.31% |
| CYP2C8 inhibition | - | 0.7244 | 72.44% |
| CYP inhibitory promiscuity | - | 0.7865 | 78.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8924 | 89.24% |
| Carcinogenicity (trinary) | Non-required | 0.5791 | 57.91% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.5805 | 58.05% |
| Skin irritation | - | 0.7204 | 72.04% |
| Skin corrosion | - | 0.9506 | 95.06% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.7031 | 70.31% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | - | 0.4788 | 47.88% |
| Androgen receptor binding | - | 0.5324 | 53.24% |
| Thyroid receptor binding | + | 0.5794 | 57.94% |
| Glucocorticoid receptor binding | - | 0.5523 | 55.23% |
| Aromatase binding | - | 0.7557 | 75.57% |
| PPAR gamma | - | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9032 | 90.32% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.76% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.00% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.86% | 86.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.15% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.17% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.07% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.93% | 91.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.42% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.36% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.07% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162982415 |
| LOTUS | LTS0209179 |
| wikiData | Q105348744 |