Farnesylemefuranone B
| Internal ID | f7564dc6-32dc-4ef5-a5d5-3ebfc0a7a5f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4,6-dihydroxy-5-[(3E,5E)-3,7,11-trimethyl-10-oxododeca-3,5-dienoxy]-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O6/c1-14(2)19(24)9-8-15(3)6-5-7-16(4)10-11-28-22-20(25)12-17-18(21(22)26)13-29-23(17)27/h5-7,12,14-15,25-26H,8-11,13H2,1-4H3/b6-5+,16-7+ |
| InChI Key | DRLCUJAKSJDGST-OWRQJNCQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9540 | 95.40% |
| Caco-2 | - | 0.5296 | 52.96% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7613 | 76.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.8726 | 87.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9106 | 91.06% |
| P-glycoprotein inhibitior | + | 0.7312 | 73.12% |
| P-glycoprotein substrate | - | 0.6719 | 67.19% |
| CYP3A4 substrate | + | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.7154 | 71.54% |
| CYP2C9 inhibition | + | 0.5500 | 55.00% |
| CYP2C19 inhibition | - | 0.5672 | 56.72% |
| CYP2D6 inhibition | - | 0.8432 | 84.32% |
| CYP1A2 inhibition | + | 0.7943 | 79.43% |
| CYP2C8 inhibition | - | 0.6667 | 66.67% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6075 | 60.75% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.7897 | 78.97% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8686 | 86.86% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5557 | 55.57% |
| skin sensitisation | - | 0.7780 | 77.80% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7605 | 76.05% |
| Acute Oral Toxicity (c) | III | 0.5118 | 51.18% |
| Estrogen receptor binding | + | 0.5924 | 59.24% |
| Androgen receptor binding | + | 0.5902 | 59.02% |
| Thyroid receptor binding | + | 0.5927 | 59.27% |
| Glucocorticoid receptor binding | + | 0.5957 | 59.57% |
| Aromatase binding | + | 0.5310 | 53.10% |
| PPAR gamma | + | 0.6866 | 68.66% |
| Honey bee toxicity | - | 0.8545 | 85.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.37% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.17% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.60% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.32% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.57% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.33% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.67% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.29% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.99% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.25% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.18% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.13% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.59% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.26% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.16% | 94.80% |
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 | 139589358 |
| LOTUS | LTS0120053 |
| wikiData | Q105185039 |