3-(4,8,12,16-Tetramethylheptadeca-3,7,11,15-tetraen-1-YL)furan
| Internal ID | bd81b0d9-4db8-49cc-ad55-2be61ce32af7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O/c1-21(2)10-6-11-22(3)12-7-13-23(4)14-8-15-24(5)16-9-17-25-18-19-26-20-25/h10,12,14,16,18-20H,6-9,11,13,15,17H2,1-5H3 |
| InChI Key | MMBGEJBNENOQLD-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C25H38O |
| Molecular Weight | 354.60 g/mol |
| Exact Mass | 354.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 8.36 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| 3-(4,8,12,16-TETRAMETHYLHEPTADECA-3,7,11,15-TETRAEN-1-YL)FURAN |
| 35890-95-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7706 | 77.06% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.4321 | 43.21% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.7933 | 79.33% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8241 | 82.41% |
| P-glycoprotein inhibitior | + | 0.7472 | 74.72% |
| P-glycoprotein substrate | - | 0.9114 | 91.14% |
| CYP3A4 substrate | - | 0.5577 | 55.77% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.6885 | 68.85% |
| CYP3A4 inhibition | - | 0.9172 | 91.72% |
| CYP2C9 inhibition | - | 0.7389 | 73.89% |
| CYP2C19 inhibition | - | 0.6220 | 62.20% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | + | 0.5126 | 51.26% |
| CYP2C8 inhibition | - | 0.7986 | 79.86% |
| CYP inhibitory promiscuity | + | 0.5714 | 57.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4191 | 41.91% |
| Eye corrosion | - | 0.7359 | 73.59% |
| Eye irritation | - | 0.8201 | 82.01% |
| Skin irritation | + | 0.6517 | 65.17% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8319 | 83.19% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.8158 | 81.58% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5841 | 58.41% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5628 | 56.28% |
| Acute Oral Toxicity (c) | III | 0.8464 | 84.64% |
| Estrogen receptor binding | - | 0.5301 | 53.01% |
| Androgen receptor binding | - | 0.6978 | 69.78% |
| Thyroid receptor binding | + | 0.6559 | 65.59% |
| Glucocorticoid receptor binding | - | 0.5353 | 53.53% |
| Aromatase binding | - | 0.4948 | 49.48% |
| PPAR gamma | + | 0.8500 | 85.00% |
| Honey bee toxicity | - | 0.9278 | 92.78% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6232 | 62.32% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.67% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.44% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.04% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.34% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.21% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53439714 |
| LOTUS | LTS0050455 |
| wikiData | Q82633918 |