Micromonocyclol
| Internal ID | a3267ec0-d8f5-4c13-b8bf-ed1d5493ff89 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,2E,8E,12E)-1,4,4,8,12-pentamethylcyclopentadeca-2,8,12-trien-1-ol |
| SMILES (Canonical) | CC1=CCCC(=CCCC(C=CC(CCC1)(C)C)(C)O)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/CC[C@](/C=C/C(CCC1)(C)C)(C)O)/C |
| InChI | InChI=1S/C20H34O/c1-17-9-6-10-18(2)12-8-14-20(5,21)16-15-19(3,4)13-7-11-17/h9,12,15-16,21H,6-8,10-11,13-14H2,1-5H3/b16-15+,17-9+,18-12+/t20-/m0/s1 |
| InChI Key | YCVGREZCLQMMHB-UQQWCPJQSA-N |
| Popularity | 1 reference 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 | 5.40 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9414 | 94.14% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4279 | 42.79% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9498 | 94.98% |
| OATP1B3 inhibitior | + | 0.9570 | 95.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6768 | 67.68% |
| P-glycoprotein inhibitior | - | 0.8320 | 83.20% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.5587 | 55.87% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.7954 | 79.54% |
| CYP3A4 inhibition | - | 0.9006 | 90.06% |
| CYP2C9 inhibition | - | 0.8253 | 82.53% |
| CYP2C19 inhibition | - | 0.8666 | 86.66% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.8356 | 83.56% |
| CYP2C8 inhibition | - | 0.8523 | 85.23% |
| CYP inhibitory promiscuity | - | 0.9409 | 94.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.8545 | 85.45% |
| Eye irritation | + | 0.6867 | 68.67% |
| Skin irritation | + | 0.8312 | 83.12% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.7770 | 77.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7562 | 75.62% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5110 | 51.10% |
| skin sensitisation | + | 0.8490 | 84.90% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5299 | 52.99% |
| Acute Oral Toxicity (c) | III | 0.8125 | 81.25% |
| Estrogen receptor binding | - | 0.6131 | 61.31% |
| Androgen receptor binding | - | 0.8020 | 80.20% |
| Thyroid receptor binding | + | 0.6651 | 66.51% |
| Glucocorticoid receptor binding | + | 0.5747 | 57.47% |
| Aromatase binding | + | 0.5840 | 58.40% |
| PPAR gamma | + | 0.5287 | 52.87% |
| Honey bee toxicity | - | 0.9530 | 95.30% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8837 | 88.37% |
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 | 92.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.62% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.03% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.42% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.10% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683284 |
| LOTUS | LTS0025249 |
| wikiData | Q105346515 |