(1R,4E,8E)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-ol
| Internal ID | 2def97c8-2c1b-4d36-b0b6-c8316fc4273b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4E,8E)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-ol |
| SMILES (Canonical) | CC1=CCC(C=CCC(=C)C(CC1)O)(C)C |
| SMILES (Isomeric) | C/C/1=C\CC(/C=C/CC(=C)[C@@H](CC1)O)(C)C |
| InChI | InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,14,16H,2,6-8,11H2,1,3-4H3/b10-5+,12-9+/t14-/m1/s1 |
| InChI Key | ZHCPVYWHSOILQL-YCXLUOKISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8253 | 82.53% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4482 | 44.82% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.8116 | 81.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8718 | 87.18% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.8591 | 85.91% |
| CYP3A4 substrate | + | 0.5643 | 56.43% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.8195 | 81.95% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.7913 | 79.13% |
| CYP2C8 inhibition | - | 0.8259 | 82.59% |
| CYP inhibitory promiscuity | - | 0.9081 | 90.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.9383 | 93.83% |
| Eye irritation | - | 0.6087 | 60.87% |
| Skin irritation | + | 0.7198 | 71.98% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7214 | 72.14% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7912 | 79.12% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5149 | 51.49% |
| Acute Oral Toxicity (c) | III | 0.5939 | 59.39% |
| Estrogen receptor binding | - | 0.8380 | 83.80% |
| Androgen receptor binding | - | 0.8231 | 82.31% |
| Thyroid receptor binding | - | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | - | 0.5852 | 58.52% |
| Aromatase binding | - | 0.6319 | 63.19% |
| PPAR gamma | - | 0.6337 | 63.37% |
| Honey bee toxicity | - | 0.9347 | 93.47% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 | 93.31% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.54% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.76% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.72% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.57% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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