2,7,10,10-Tetramethyltricyclo[6.3.0.01,5]undec-6-ene-2,5-diol
| Internal ID | ce9b9895-16b3-4636-bb5a-c815fbe2e251 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes |
| IUPAC Name | 2,7,10,10-tetramethyltricyclo[6.3.0.01,5]undec-6-ene-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-10-7-14(17)6-5-13(4,16)15(14)9-12(2,3)8-11(10)15/h7,11,16-17H,5-6,8-9H2,1-4H3 |
| InChI Key | QVPJAJHBGVFNNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,7,10,10-Tetramethyltricyclo[6.3.0.01,5]undec-6-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/271010-tetramethyltricyclo630015undec-6-ene-25-diol.jpg "2D Structure of 2,7,10,10-Tetramethyltricyclo[6.3.0.01,5]undec-6-ene-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6738 | 67.38% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5720 | 57.20% |
| OATP2B1 inhibitior | - | 0.8399 | 83.99% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9152 | 91.52% |
| P-glycoprotein inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein substrate | - | 0.8930 | 89.30% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7598 | 75.98% |
| CYP3A4 inhibition | - | 0.8828 | 88.28% |
| CYP2C9 inhibition | - | 0.7335 | 73.35% |
| CYP2C19 inhibition | - | 0.7271 | 72.71% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.5687 | 56.87% |
| CYP2C8 inhibition | - | 0.9295 | 92.95% |
| CYP inhibitory promiscuity | - | 0.8149 | 81.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5316 | 53.16% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | + | 0.7851 | 78.51% |
| Skin irritation | + | 0.5824 | 58.24% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.7383 | 73.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3792 | 37.92% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | + | 0.4865 | 48.65% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7631 | 76.31% |
| Acute Oral Toxicity (c) | I | 0.3885 | 38.85% |
| Estrogen receptor binding | - | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.6361 | 63.61% |
| Thyroid receptor binding | - | 0.6611 | 66.11% |
| Glucocorticoid receptor binding | - | 0.7590 | 75.90% |
| Aromatase binding | - | 0.5819 | 58.19% |
| PPAR gamma | - | 0.7256 | 72.56% |
| Honey bee toxicity | - | 0.9177 | 91.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8738 | 87.38% |
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 | 94.01% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.93% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.71% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.42% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.39% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.28% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065663 |
| LOTUS | LTS0095363 |
| wikiData | Q104196262 |