(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-ol
| Internal ID | 8e466d33-5311-40a9-b85f-f80de17a5389 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,16H,4-5,7,9-11H2,1-3H3/t15-/m1/s1 |
| InChI Key | ZHXGVJMDQRNTOC-OAHLLOKOSA-N |
| Popularity | 2 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 | 3.90 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.8733 | 87.33% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4666 | 46.66% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8087 | 80.87% |
| P-glycoprotein inhibitior | - | 0.9572 | 95.72% |
| P-glycoprotein substrate | - | 0.8890 | 88.90% |
| CYP3A4 substrate | - | 0.5160 | 51.60% |
| CYP2C9 substrate | - | 0.7899 | 78.99% |
| CYP2D6 substrate | - | 0.7511 | 75.11% |
| CYP3A4 inhibition | - | 0.7803 | 78.03% |
| CYP2C9 inhibition | - | 0.7631 | 76.31% |
| CYP2C19 inhibition | - | 0.7415 | 74.15% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.8375 | 83.75% |
| CYP2C8 inhibition | - | 0.8782 | 87.82% |
| CYP inhibitory promiscuity | - | 0.8220 | 82.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | - | 0.9109 | 91.09% |
| Eye irritation | + | 0.8921 | 89.21% |
| Skin irritation | + | 0.6713 | 67.13% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7327 | 73.27% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5684 | 56.84% |
| skin sensitisation | + | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5997 | 59.97% |
| Acute Oral Toxicity (c) | III | 0.8906 | 89.06% |
| Estrogen receptor binding | - | 0.7362 | 73.62% |
| Androgen receptor binding | - | 0.6874 | 68.74% |
| Thyroid receptor binding | - | 0.7253 | 72.53% |
| Glucocorticoid receptor binding | - | 0.5116 | 51.16% |
| Aromatase binding | - | 0.6612 | 66.12% |
| PPAR gamma | + | 0.6125 | 61.25% |
| Honey bee toxicity | - | 0.8624 | 86.24% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 | 96.43% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.76% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.76% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.09% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.89% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 92448091 |
| LOTUS | LTS0228848 |
| wikiData | Q105376081 |