1-(Furan-3-yl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraene-1,5-diol
| Internal ID | f4069cb4-7909-4c33-be25-45f88fb683e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1-(furan-3-yl)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraene-1,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O3/c1-19(2)8-6-9-20(3)10-7-11-21(4)12-14-24(26)22(5)13-15-25(27)23-16-17-28-18-23/h8,10,12-13,16-18,24-27H,6-7,9,11,14-15H2,1-5H3 |
| InChI Key | RUMJQSQIDIVFEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.5155 | 51.55% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4898 | 48.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8547 | 85.47% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6216 | 62.16% |
| P-glycoprotein inhibitior | + | 0.6159 | 61.59% |
| P-glycoprotein substrate | - | 0.7845 | 78.45% |
| CYP3A4 substrate | + | 0.5114 | 51.14% |
| CYP2C9 substrate | - | 0.7752 | 77.52% |
| CYP2D6 substrate | - | 0.6598 | 65.98% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7322 | 73.22% |
| CYP2C19 inhibition | - | 0.6059 | 60.59% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.6066 | 60.66% |
| CYP2C8 inhibition | - | 0.8121 | 81.21% |
| CYP inhibitory promiscuity | - | 0.5364 | 53.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7928 | 79.28% |
| Carcinogenicity (trinary) | Non-required | 0.5621 | 56.21% |
| Eye corrosion | - | 0.9581 | 95.81% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | - | 0.6021 | 60.21% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6947 | 69.47% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5592 | 55.92% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6024 | 60.24% |
| Acute Oral Toxicity (c) | III | 0.6328 | 63.28% |
| Estrogen receptor binding | + | 0.6740 | 67.40% |
| Androgen receptor binding | - | 0.7193 | 71.93% |
| Thyroid receptor binding | + | 0.6143 | 61.43% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | + | 0.5374 | 53.74% |
| PPAR gamma | + | 0.7859 | 78.59% |
| Honey bee toxicity | - | 0.8622 | 86.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 | 94.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.55% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.28% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.70% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.11% | 83.82% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.97% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.77% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73803826 |
| LOTUS | LTS0274571 |
| wikiData | Q105245687 |