3,6,9,12,15-Octadecapentaenoic acid, (3Z,6Z,9Z,12Z,15Z)-
| Internal ID | ffcdd4e2-2d54-4569-aa32-10edfcea6b90 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | octadeca-3,6,9,12,15-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17H2,1H3,(H,19,20) |
| InChI Key | LYJOUWBWJDKKEF-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C18H26O2 |
| Molecular Weight | 274.40 g/mol |
| Exact Mass | 274.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| SCHEMBL3318000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.6045 | 60.45% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4860 | 48.60% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.7568 | 75.68% |
| OATP1B3 inhibitior | + | 0.8695 | 86.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5587 | 55.87% |
| P-glycoprotein inhibitior | - | 0.8125 | 81.25% |
| P-glycoprotein substrate | - | 0.9849 | 98.49% |
| CYP3A4 substrate | - | 0.7506 | 75.06% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9520 | 95.20% |
| CYP2C9 inhibition | - | 0.9428 | 94.28% |
| CYP2C19 inhibition | - | 0.9650 | 96.50% |
| CYP2D6 inhibition | - | 0.9661 | 96.61% |
| CYP1A2 inhibition | - | 0.7687 | 76.87% |
| CYP2C8 inhibition | - | 0.9745 | 97.45% |
| CYP inhibitory promiscuity | - | 0.9609 | 96.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5465 | 54.65% |
| Carcinogenicity (trinary) | Non-required | 0.6425 | 64.25% |
| Eye corrosion | + | 0.9828 | 98.28% |
| Eye irritation | + | 0.6484 | 64.84% |
| Skin irritation | + | 0.9041 | 90.41% |
| Skin corrosion | + | 0.8901 | 89.01% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5942 | 59.42% |
| Micronuclear | - | 0.9126 | 91.26% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7879 | 78.79% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6768 | 67.68% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7367 | 73.67% |
| Acute Oral Toxicity (c) | III | 0.8657 | 86.57% |
| Estrogen receptor binding | + | 0.6358 | 63.58% |
| Androgen receptor binding | - | 0.8957 | 89.57% |
| Thyroid receptor binding | - | 0.6155 | 61.55% |
| Glucocorticoid receptor binding | - | 0.6666 | 66.66% |
| Aromatase binding | + | 0.5262 | 52.62% |
| PPAR gamma | + | 0.7260 | 72.60% |
| Honey bee toxicity | - | 0.9910 | 99.10% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.6719 | 67.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.53% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.00% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.12% | 86.33% |
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 | 71366074 |
| LOTUS | LTS0103184 |
| wikiData | Q105223306 |