Bisacurol
| Internal ID | 85801c09-cd6a-4e12-bf11-cabe4bbeead8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-16H,3,6,8,10H2,1-2,4H3 |
| InChI Key | KRPZTCZJBVPGEM-UHFFFAOYSA-N |
| Popularity | 6 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 | 4.10 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEBI:195964 |
| KRPZTCZJBVPGEM-UHFFFAOYSA-N |
| (4R,6S)-2-Methyl-6-((S)-4-methylenecyclohex-2-en-1-yl)hept-2-en-4-ol |
| 2-METHYL-6-(4-METHYLIDENECYCLOHEX-2-EN-1-YL)HEPT-2-EN-4-OL |
| 2-Cyclohexene-1-propanol,.gamma.-methyl-4-methylene-.alpha.-(2-methyl-1-propen-1-yl)-, (.alpha.R,.gamma.S,1S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9054 | 90.54% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4038 | 40.38% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8217 | 82.17% |
| P-glycoprotein inhibitior | - | 0.9655 | 96.55% |
| P-glycoprotein substrate | - | 0.8151 | 81.51% |
| CYP3A4 substrate | - | 0.5368 | 53.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7555 | 75.55% |
| CYP3A4 inhibition | - | 0.7534 | 75.34% |
| CYP2C9 inhibition | - | 0.8894 | 88.94% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.7252 | 72.52% |
| CYP2C8 inhibition | - | 0.8639 | 86.39% |
| CYP inhibitory promiscuity | - | 0.8227 | 82.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6828 | 68.28% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.7980 | 79.80% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | + | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4354 | 43.54% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | + | 0.9287 | 92.87% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8242 | 82.42% |
| Acute Oral Toxicity (c) | III | 0.9122 | 91.22% |
| Estrogen receptor binding | - | 0.8855 | 88.55% |
| Androgen receptor binding | - | 0.7702 | 77.02% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.5691 | 56.91% |
| Aromatase binding | - | 0.8451 | 84.51% |
| PPAR gamma | - | 0.7777 | 77.77% |
| Honey bee toxicity | - | 0.8248 | 82.48% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 | 96.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.83% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.06% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.62% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.26% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.15% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
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 | 14287403 |
| LOTUS | LTS0273898 |
| wikiData | Q105145165 |