2,3,5,9-Tetramethyltricyclo[6.3.0.01,5]undecan-3-ol
| Internal ID | 4c10d3a2-757d-42bd-aaf6-fd51ae112cf3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes |
| IUPAC Name | 2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-10-5-8-15-11(2)14(4,16)9-13(15,3)7-6-12(10)15/h10-12,16H,5-9H2,1-4H3 |
| InChI Key | SNSNYEAITDGGIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,3,5,9-Tetramethyltricyclo[6.3.0.01,5]undecan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2359-tetramethyltricyclo630015undecan-3-ol.jpg "2D Structure of 2,3,5,9-Tetramethyltricyclo[6.3.0.01,5]undecan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.7200 | 72.00% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7378 | 73.78% |
| OATP2B1 inhibitior | - | 0.8449 | 84.49% |
| OATP1B1 inhibitior | + | 0.9186 | 91.86% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9156 | 91.56% |
| P-glycoprotein inhibitior | - | 0.9413 | 94.13% |
| P-glycoprotein substrate | - | 0.8777 | 87.77% |
| CYP3A4 substrate | + | 0.5842 | 58.42% |
| CYP2C9 substrate | + | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.7380 | 73.80% |
| CYP3A4 inhibition | - | 0.9378 | 93.78% |
| CYP2C9 inhibition | - | 0.7952 | 79.52% |
| CYP2C19 inhibition | - | 0.9124 | 91.24% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | + | 0.5204 | 52.04% |
| CYP2C8 inhibition | - | 0.8070 | 80.70% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9236 | 92.36% |
| Eye irritation | + | 0.7739 | 77.39% |
| Skin irritation | + | 0.8342 | 83.42% |
| Skin corrosion | - | 0.8247 | 82.47% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5654 | 56.54% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5825 | 58.25% |
| skin sensitisation | + | 0.6186 | 61.86% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7680 | 76.80% |
| Acute Oral Toxicity (c) | III | 0.7648 | 76.48% |
| Estrogen receptor binding | - | 0.5935 | 59.35% |
| Androgen receptor binding | + | 0.7209 | 72.09% |
| Thyroid receptor binding | - | 0.6603 | 66.03% |
| Glucocorticoid receptor binding | - | 0.7695 | 76.95% |
| Aromatase binding | - | 0.5888 | 58.88% |
| PPAR gamma | - | 0.7333 | 73.33% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7655 | 76.55% |
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 | 96.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.26% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.03% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.64% | 96.61% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.50% | 95.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.22% | 91.03% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.76% | 97.64% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.55% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.30% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.99% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.48% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14756337 |
| LOTUS | LTS0122092 |
| wikiData | Q105256654 |