12-Hydroxyheptadec-9-enoic acid
| Internal ID | c92e8ba7-9847-4eac-8e99-58a2dad82759 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 12-hydroxyheptadec-9-enoic acid |
| SMILES (Canonical) | CCCCCC(CC=CCCCCCCCC(=O)O)O |
| SMILES (Isomeric) | CCCCCC(CC=CCCCCCCCC(=O)O)O |
| InChI | InChI=1S/C17H32O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h8,11,16,18H,2-7,9-10,12-15H2,1H3,(H,19,20) |
| InChI Key | ZBMWGTHBTNFRCJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H32O3 |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6724 | 67.24% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.7580 | 75.80% |
| OATP1B3 inhibitior | + | 0.8328 | 83.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6201 | 62.01% |
| P-glycoprotein inhibitior | - | 0.8361 | 83.61% |
| P-glycoprotein substrate | - | 0.8888 | 88.88% |
| CYP3A4 substrate | - | 0.5530 | 55.30% |
| CYP2C9 substrate | + | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.9132 | 91.32% |
| CYP2C19 inhibition | - | 0.9359 | 93.59% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | + | 0.7040 | 70.40% |
| CYP2C8 inhibition | - | 0.9146 | 91.46% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.7187 | 71.87% |
| Eye corrosion | + | 0.5094 | 50.94% |
| Eye irritation | + | 0.7065 | 70.65% |
| Skin irritation | + | 0.5342 | 53.42% |
| Skin corrosion | - | 0.6600 | 66.00% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7448 | 74.48% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | + | 0.5799 | 57.99% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8217 | 82.17% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7441 | 74.41% |
| Acute Oral Toxicity (c) | IV | 0.6309 | 63.09% |
| Estrogen receptor binding | - | 0.5403 | 54.03% |
| Androgen receptor binding | - | 0.7658 | 76.58% |
| Thyroid receptor binding | + | 0.6751 | 67.51% |
| Glucocorticoid receptor binding | - | 0.6430 | 64.30% |
| Aromatase binding | - | 0.8731 | 87.31% |
| PPAR gamma | + | 0.8925 | 89.25% |
| Honey bee toxicity | - | 0.9880 | 98.80% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9570 | 95.70% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.44% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.09% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.20% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.57% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.93% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.96% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.70% | 96.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 87.17% | 92.26% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.64% | 97.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.25% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.12% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.93% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.80% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.70% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.62% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.68% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85664554 |
| LOTUS | LTS0238039 |
| wikiData | Q104387832 |