2,6,9-Trimethyl-9-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-en-2-ol
| Internal ID | 24017815-32d7-4616-af18-986c34139013 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 2,6,9-trimethyl-9-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-en-2-ol |
| SMILES (Canonical) | CC1=CCCC(C2CC2C(CC1)(C)CCC=C(C)C)(C)O |
| SMILES (Isomeric) | CC1=CCCC(C2CC2C(CC1)(C)CCC=C(C)C)(C)O |
| InChI | InChI=1S/C20H34O/c1-15(2)8-6-11-19(4)13-10-16(3)9-7-12-20(5,21)18-14-17(18)19/h8-9,17-18,21H,6-7,10-14H2,1-5H3 |
| InChI Key | XHBYLTWMHLHXTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2,6,9-Trimethyl-9-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-en-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/269-trimethyl-9-4-methylpent-3-enylbicyclo810undec-5-en-2-ol.jpg "2D Structure of 2,6,9-Trimethyl-9-(4-methylpent-3-enyl)bicyclo[8.1.0]undec-5-en-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9344 | 93.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4855 | 48.55% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8929 | 89.29% |
| OATP1B3 inhibitior | + | 0.9737 | 97.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7042 | 70.42% |
| P-glycoprotein inhibitior | - | 0.7731 | 77.31% |
| P-glycoprotein substrate | - | 0.7373 | 73.73% |
| CYP3A4 substrate | + | 0.5886 | 58.86% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | - | 0.6756 | 67.56% |
| CYP2C19 inhibition | - | 0.6805 | 68.05% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.6465 | 64.65% |
| CYP2C8 inhibition | - | 0.6463 | 64.63% |
| CYP inhibitory promiscuity | - | 0.8158 | 81.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6280 | 62.80% |
| Eye corrosion | - | 0.9513 | 95.13% |
| Eye irritation | - | 0.7068 | 70.68% |
| Skin irritation | + | 0.6506 | 65.06% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7206 | 72.06% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5011 | 50.11% |
| skin sensitisation | + | 0.7652 | 76.52% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6220 | 62.20% |
| Acute Oral Toxicity (c) | III | 0.8109 | 81.09% |
| Estrogen receptor binding | + | 0.6462 | 64.62% |
| Androgen receptor binding | - | 0.6333 | 63.33% |
| Thyroid receptor binding | + | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | + | 0.5651 | 56.51% |
| Aromatase binding | - | 0.6776 | 67.76% |
| PPAR gamma | - | 0.5136 | 51.36% |
| Honey bee toxicity | - | 0.8102 | 81.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9195 | 91.95% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.68% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.88% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.43% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.62% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.47% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.49% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.57% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73835617 |
| LOTUS | LTS0146854 |
| wikiData | Q105327987 |