3-(Furan-3-ylmethyl)-1-(hydroxymethyl)-4-propan-2-ylcyclohex-2-en-1-ol
| Internal ID | 3d94e990-7530-4f14-b106-50d625a38e5b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-(furan-3-ylmethyl)-1-(hydroxymethyl)-4-propan-2-ylcyclohex-2-en-1-ol |
| SMILES (Canonical) | CC(C)C1CCC(C=C1CC2=COC=C2)(CO)O |
| SMILES (Isomeric) | CC(C)C1CCC(C=C1CC2=COC=C2)(CO)O |
| InChI | InChI=1S/C15H22O3/c1-11(2)14-3-5-15(17,10-16)8-13(14)7-12-4-6-18-9-12/h4,6,8-9,11,14,16-17H,3,5,7,10H2,1-2H3 |
| InChI Key | NDXPWPOEIUMIOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | + | 0.7663 | 76.63% |
| Blood Brain Barrier | + | 0.5605 | 56.05% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8140 | 81.40% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8569 | 85.69% |
| OATP1B3 inhibitior | + | 0.9637 | 96.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6292 | 62.92% |
| BSEP inhibitior | - | 0.8051 | 80.51% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.6413 | 64.13% |
| CYP3A4 substrate | + | 0.5382 | 53.82% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7736 | 77.36% |
| CYP3A4 inhibition | - | 0.6789 | 67.89% |
| CYP2C9 inhibition | - | 0.7661 | 76.61% |
| CYP2C19 inhibition | - | 0.7669 | 76.69% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.7805 | 78.05% |
| CYP2C8 inhibition | - | 0.8247 | 82.47% |
| CYP inhibitory promiscuity | - | 0.7497 | 74.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9639 | 96.39% |
| Skin irritation | - | 0.6993 | 69.93% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7011 | 70.11% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7097 | 70.97% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6101 | 61.01% |
| skin sensitisation | - | 0.6859 | 68.59% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8263 | 82.63% |
| Acute Oral Toxicity (c) | III | 0.6744 | 67.44% |
| Estrogen receptor binding | - | 0.6986 | 69.86% |
| Androgen receptor binding | - | 0.5757 | 57.57% |
| Thyroid receptor binding | + | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.7835 | 78.35% |
| Aromatase binding | - | 0.6162 | 61.62% |
| PPAR gamma | - | 0.5317 | 53.17% |
| Honey bee toxicity | - | 0.9022 | 90.22% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9179 | 91.79% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.90% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.08% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.71% | 90.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.00% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.02% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162845069 |
| LOTUS | LTS0199964 |
| wikiData | Q105177776 |