9,12-Dihydroxyhexadec-10-ynoic acid
| Internal ID | b97cb8c2-e36b-4508-b17e-e12a634d3057 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 9,12-dihydroxyhexadec-10-ynoic acid |
| SMILES (Canonical) | CCCCC(C#CC(CCCCCCCC(=O)O)O)O |
| SMILES (Isomeric) | CCCCC(C#CC(CCCCCCCC(=O)O)O)O |
| InChI | InChI=1S/C16H28O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h14-15,17-18H,2-11H2,1H3,(H,19,20) |
| InChI Key | VAEJVKIWYRYFDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O4 |
| Molecular Weight | 284.39 g/mol |
| Exact Mass | 284.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9502 | 95.02% |
| Caco-2 | + | 0.4884 | 48.84% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7979 | 79.79% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8266 | 82.66% |
| P-glycoprotein inhibitior | - | 0.8952 | 89.52% |
| P-glycoprotein substrate | - | 0.8925 | 89.25% |
| CYP3A4 substrate | - | 0.6311 | 63.11% |
| CYP2C9 substrate | - | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.8545 | 85.45% |
| CYP2C9 inhibition | - | 0.8511 | 85.11% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | + | 0.5567 | 55.67% |
| CYP2C8 inhibition | - | 0.9564 | 95.64% |
| CYP inhibitory promiscuity | - | 0.9219 | 92.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7435 | 74.35% |
| Carcinogenicity (trinary) | Non-required | 0.7557 | 75.57% |
| Eye corrosion | - | 0.5807 | 58.07% |
| Eye irritation | - | 0.6925 | 69.25% |
| Skin irritation | - | 0.7089 | 70.89% |
| Skin corrosion | - | 0.6688 | 66.88% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5102 | 51.02% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.7182 | 71.82% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.8133 | 81.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6567 | 65.67% |
| Acute Oral Toxicity (c) | III | 0.5670 | 56.70% |
| Estrogen receptor binding | - | 0.5827 | 58.27% |
| Androgen receptor binding | - | 0.6861 | 68.61% |
| Thyroid receptor binding | + | 0.7000 | 70.00% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7100 | 71.00% |
| PPAR gamma | + | 0.7692 | 76.92% |
| Honey bee toxicity | - | 0.9849 | 98.49% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9332 | 93.32% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.65% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.09% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.40% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.51% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.23% | 85.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.05% | 83.82% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 86.29% | 92.26% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.20% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.17% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.52% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.38% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.99% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.78% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.34% | 91.81% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.36% | 96.00% |
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 | 74318837 |
| LOTUS | LTS0205699 |
| wikiData | Q104199143 |