11-Hydroxy-2,4,8-trimethyltricyclo[5.3.1.04,11]undecane-2-carboxylic acid
| Internal ID | 4380870e-ed1e-4cb9-800b-1c9b71321eb0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 11-hydroxy-2,4,8-trimethyltricyclo[5.3.1.04,11]undecane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9-4-5-11-14(3,12(16)17)8-13(2)7-6-10(9)15(11,13)18/h9-11,18H,4-8H2,1-3H3,(H,16,17) |
| InChI Key | HJIXPIWBGQEXMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 11-Hydroxy-2,4,8-trimethyltricyclo[5.3.1.04,11]undecane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/11-hydroxy-248-trimethyltricyclo5310411undecane-2-carboxylic-acid.jpg "2D Structure of 11-Hydroxy-2,4,8-trimethyltricyclo[5.3.1.04,11]undecane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6956 | 69.56% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7753 | 77.53% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.8980 | 89.80% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8050 | 80.50% |
| P-glycoprotein inhibitior | - | 0.9300 | 93.00% |
| P-glycoprotein substrate | - | 0.8960 | 89.60% |
| CYP3A4 substrate | + | 0.6173 | 61.73% |
| CYP2C9 substrate | + | 0.5360 | 53.60% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.8755 | 87.55% |
| CYP2C9 inhibition | - | 0.8609 | 86.09% |
| CYP2C19 inhibition | - | 0.9527 | 95.27% |
| CYP2D6 inhibition | - | 0.9644 | 96.44% |
| CYP1A2 inhibition | - | 0.6788 | 67.88% |
| CYP2C8 inhibition | - | 0.6950 | 69.50% |
| CYP inhibitory promiscuity | - | 0.9622 | 96.22% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6242 | 62.42% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.7098 | 70.98% |
| Skin irritation | + | 0.6866 | 68.66% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7342 | 73.42% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.5830 | 58.30% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6656 | 66.56% |
| Acute Oral Toxicity (c) | III | 0.5760 | 57.60% |
| Estrogen receptor binding | - | 0.5463 | 54.63% |
| Androgen receptor binding | + | 0.6663 | 66.63% |
| Thyroid receptor binding | - | 0.6120 | 61.20% |
| Glucocorticoid receptor binding | - | 0.6350 | 63.50% |
| Aromatase binding | + | 0.6091 | 60.91% |
| PPAR gamma | - | 0.6329 | 63.29% |
| Honey bee toxicity | - | 0.9230 | 92.30% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 93.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.87% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.09% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.44% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.37% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.46% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.92% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75249807 |
| LOTUS | LTS0078169 |
| wikiData | Q105029284 |