3,7-Dimethyl-11-methylidenecycloundeca-3,7-dien-1-ol
| Internal ID | 27a8954f-16f4-489d-ac50-e503f85ade75 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 3,7-dimethyl-11-methylidenecycloundeca-3,7-dien-1-ol |
| SMILES (Canonical) | CC1=CCCC(=C)C(CC(=CCC1)C)O |
| SMILES (Isomeric) | CC1=CCCC(=C)C(CC(=CCC1)C)O |
| InChI | InChI=1S/C14H22O/c1-11-6-4-8-12(2)10-14(15)13(3)9-5-7-11/h7-8,14-15H,3-6,9-10H2,1-2H3 |
| InChI Key | NWBFVPGCVIAARR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O |
| Molecular Weight | 206.32 g/mol |
| Exact Mass | 206.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8836 | 88.36% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4535 | 45.35% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9743 | 97.43% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6707 | 67.07% |
| P-glycoprotein inhibitior | - | 0.9419 | 94.19% |
| P-glycoprotein substrate | - | 0.9548 | 95.48% |
| CYP3A4 substrate | - | 0.6235 | 62.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7186 | 71.86% |
| CYP3A4 inhibition | - | 0.8271 | 82.71% |
| CYP2C9 inhibition | - | 0.8891 | 88.91% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.6781 | 67.81% |
| CYP2C8 inhibition | - | 0.8769 | 87.69% |
| CYP inhibitory promiscuity | - | 0.8787 | 87.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | - | 0.8663 | 86.63% |
| Eye irritation | + | 0.6789 | 67.89% |
| Skin irritation | + | 0.6443 | 64.43% |
| Skin corrosion | - | 0.8981 | 89.81% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4126 | 41.26% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7994 | 79.94% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5023 | 50.23% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5788 | 57.88% |
| Acute Oral Toxicity (c) | III | 0.7181 | 71.81% |
| Estrogen receptor binding | - | 0.9563 | 95.63% |
| Androgen receptor binding | - | 0.7954 | 79.54% |
| Thyroid receptor binding | - | 0.7837 | 78.37% |
| Glucocorticoid receptor binding | - | 0.8073 | 80.73% |
| Aromatase binding | - | 0.8232 | 82.32% |
| PPAR gamma | - | 0.7919 | 79.19% |
| Honey bee toxicity | - | 0.9366 | 93.66% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 | 88.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.37% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74430028 |
| LOTUS | LTS0109448 |
| wikiData | Q105186515 |