17-(Furan-3-yl)-6-methoxycarbonyl-2,10,14-trimethylheptadeca-2,6,10,14-tetraenoic acid
| Internal ID | 8756c668-f810-451f-a3bb-dde4b5d774d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 17-(furan-3-yl)-6-methoxycarbonyl-2,10,14-trimethylheptadeca-2,6,10,14-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O5/c1-20(11-6-14-23-17-18-31-19-23)9-5-10-21(2)12-7-15-24(26(29)30-4)16-8-13-22(3)25(27)28/h10-11,13,15,17-19H,5-9,12,14,16H2,1-4H3,(H,27,28) |
| InChI Key | OAOUOCLVLBNQNV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9588 | 95.88% |
| Caco-2 | - | 0.5488 | 54.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6769 | 67.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7641 | 76.41% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | + | 0.7712 | 77.12% |
| P-glycoprotein substrate | - | 0.7639 | 76.39% |
| CYP3A4 substrate | + | 0.5727 | 57.27% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.7287 | 72.87% |
| CYP2C9 inhibition | - | 0.6630 | 66.30% |
| CYP2C19 inhibition | - | 0.6935 | 69.35% |
| CYP2D6 inhibition | - | 0.8745 | 87.45% |
| CYP1A2 inhibition | + | 0.5352 | 53.52% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7328 | 73.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.6587 | 65.87% |
| Eye corrosion | - | 0.9529 | 95.29% |
| Eye irritation | - | 0.9273 | 92.73% |
| Skin irritation | - | 0.6949 | 69.49% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6558 | 65.58% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5604 | 56.04% |
| skin sensitisation | - | 0.7413 | 74.13% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6099 | 60.99% |
| Acute Oral Toxicity (c) | III | 0.6824 | 68.24% |
| Estrogen receptor binding | + | 0.5984 | 59.84% |
| Androgen receptor binding | - | 0.5650 | 56.50% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | - | 0.5667 | 56.67% |
| PPAR gamma | + | 0.7540 | 75.40% |
| Honey bee toxicity | - | 0.8743 | 87.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 96.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.18% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.70% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.11% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.82% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.46% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.18% | 96.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.89% | 92.51% |
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 | 76021166 |
| LOTUS | LTS0010945 |
| wikiData | Q105188759 |