2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]furan
| Internal ID | 52a08b73-de52-42c3-9766-6cc5fe478784 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O/c1-21(2)11-6-12-22(3)13-7-14-23(4)15-8-16-24(5)17-9-18-25-19-10-20-26-25/h10-11,13,15,17,19-20H,6-9,12,14,16,18H2,1-5H3/b22-13+,23-15+,24-17+ |
| InChI Key | CBZSGZRVUFWMHQ-IYRYOAFKSA-N |
| Popularity | 2 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 |
| There are no found synonyms. |
![2D Structure of 2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]furan](https://plantaedb.com/storage/docs/compounds/2023/11/2-3e7e11e-481216-tetramethylheptadeca-371115-tetraenylfuran.jpg "2D Structure of 2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.6717 | 67.17% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.3569 | 35.69% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8180 | 81.80% |
| P-glycoprotein inhibitior | + | 0.7775 | 77.75% |
| P-glycoprotein substrate | - | 0.9216 | 92.16% |
| CYP3A4 substrate | - | 0.5819 | 58.19% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.6885 | 68.85% |
| CYP3A4 inhibition | - | 0.8608 | 86.08% |
| CYP2C9 inhibition | - | 0.7535 | 75.35% |
| CYP2C19 inhibition | - | 0.5650 | 56.50% |
| CYP2D6 inhibition | - | 0.8971 | 89.71% |
| CYP1A2 inhibition | + | 0.5700 | 57.00% |
| CYP2C8 inhibition | - | 0.8557 | 85.57% |
| CYP inhibitory promiscuity | + | 0.5413 | 54.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4623 | 46.23% |
| Eye corrosion | - | 0.8203 | 82.03% |
| Eye irritation | - | 0.7616 | 76.16% |
| Skin irritation | + | 0.6148 | 61.48% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9148 | 91.48% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5953 | 59.53% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5521 | 55.21% |
| Acute Oral Toxicity (c) | III | 0.8198 | 81.98% |
| Estrogen receptor binding | + | 0.5521 | 55.21% |
| Androgen receptor binding | - | 0.7512 | 75.12% |
| Thyroid receptor binding | + | 0.5898 | 58.98% |
| Glucocorticoid receptor binding | - | 0.5596 | 55.96% |
| Aromatase binding | + | 0.5643 | 56.43% |
| PPAR gamma | + | 0.8299 | 82.99% |
| Honey bee toxicity | - | 0.9389 | 93.89% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 | 97.65% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.13% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.62% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.24% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 89431424 |
| LOTUS | LTS0030413 |
| wikiData | Q104953009 |