(1R,7R,8R,11R)-3,3,7,11-tetramethyl-12-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,8,11-triol
| Internal ID | 67f756d1-f7b0-4d10-8d8a-bb6995499021 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | (1R,7R,8R,11R)-3,3,7,11-tetramethyl-12-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,8,11-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-11(2)7-10-8-13(4,17)15(18)6-5-12(3,16)14(10,9-11)19-15/h8,16-18H,5-7,9H2,1-4H3/t12-,13-,14-,15-/m1/s1 |
| InChI Key | DSLSBHAGZHJJLV-KBUPBQIOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,7R,8R,11R)-3,3,7,11-tetramethyl-12-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,8,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1r7r8r11r-33711-tetramethyl-12-oxatricyclo631015dodec-5-ene-7811-triol.jpg "2D Structure of (1R,7R,8R,11R)-3,3,7,11-tetramethyl-12-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,8,11-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | + | 0.8529 | 85.29% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7387 | 73.87% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.8908 | 89.08% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.8714 | 87.14% |
| P-glycoprotein inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein substrate | - | 0.8797 | 87.97% |
| CYP3A4 substrate | + | 0.5242 | 52.42% |
| CYP2C9 substrate | + | 0.5901 | 59.01% |
| CYP2D6 substrate | - | 0.8080 | 80.80% |
| CYP3A4 inhibition | - | 0.8771 | 87.71% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.8748 | 87.48% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.8220 | 82.20% |
| CYP2C8 inhibition | - | 0.8937 | 89.37% |
| CYP inhibitory promiscuity | - | 0.9437 | 94.37% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6333 | 63.33% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | + | 0.5802 | 58.02% |
| Skin irritation | + | 0.5682 | 56.82% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5946 | 59.46% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5219 | 52.19% |
| skin sensitisation | - | 0.7484 | 74.84% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6174 | 61.74% |
| Acute Oral Toxicity (c) | III | 0.4593 | 45.93% |
| Estrogen receptor binding | - | 0.5334 | 53.34% |
| Androgen receptor binding | + | 0.6300 | 63.00% |
| Thyroid receptor binding | - | 0.5300 | 53.00% |
| Glucocorticoid receptor binding | - | 0.5950 | 59.50% |
| Aromatase binding | + | 0.5751 | 57.51% |
| PPAR gamma | - | 0.7695 | 76.95% |
| Honey bee toxicity | - | 0.9646 | 96.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 91.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.30% | 98.95% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.14% | 97.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.66% | 100.00% |
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 | 73346126 |
| LOTUS | LTS0245103 |
| wikiData | Q104987890 |