3R-hydroxy-5Z-dodecenoic acid
| Internal ID | 2ace79f5-edae-493c-834c-a28bbbca65da |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (Z,3R)-3-hydroxydodec-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h7-8,11,13H,2-6,9-10H2,1H3,(H,14,15)/b8-7-/t11-/m1/s1 |
| InChI Key | GZUALOWLHSCENG-SKVAFPRGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H22O3 |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 88456-81-9 |
| 5-Dodecenoic acid, 3-hydroxy-, (3R,5Z)- |
| 5-Dodecenoic acid, 3-hydroxy-, [R-(Z)]- |
| LMFA01050254 |
| (Z,3R)-3-hydroxydodec-5-enoic acid |
| SCHEMBL4747867 |
| CHEBI:165407 |
| (3r,5z)-(-)-3-hydroxy-5-dodecenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9571 | 95.71% |
| Caco-2 | + | 0.6692 | 66.92% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5063 | 50.63% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8102 | 81.02% |
| OATP1B3 inhibitior | + | 0.8967 | 89.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.7287 | 72.87% |
| P-glycoprotein inhibitior | - | 0.9752 | 97.52% |
| P-glycoprotein substrate | - | 0.9323 | 93.23% |
| CYP3A4 substrate | - | 0.6059 | 60.59% |
| CYP2C9 substrate | + | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.8257 | 82.57% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.8831 | 88.31% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | + | 0.6086 | 60.86% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.8258 | 82.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8120 | 81.20% |
| Carcinogenicity (trinary) | Non-required | 0.7284 | 72.84% |
| Eye corrosion | - | 0.6604 | 66.04% |
| Eye irritation | + | 0.7251 | 72.51% |
| Skin irritation | + | 0.6239 | 62.39% |
| Skin corrosion | - | 0.6432 | 64.32% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5647 | 56.47% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.6139 | 61.39% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8072 | 80.72% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7231 | 72.31% |
| Acute Oral Toxicity (c) | III | 0.5086 | 50.86% |
| Estrogen receptor binding | - | 0.5804 | 58.04% |
| Androgen receptor binding | - | 0.5788 | 57.88% |
| Thyroid receptor binding | - | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6041 | 60.41% |
| PPAR gamma | + | 0.7866 | 78.66% |
| Honey bee toxicity | - | 0.9907 | 99.07% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6760 | 67.60% |
| Fish aquatic toxicity | + | 0.9243 | 92.43% |
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 | 97.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.89% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.10% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.98% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.53% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.01% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.93% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.82% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.59% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.02% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.48% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.17% | 92.86% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.39% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.00% | 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 | 5312807 |
| LOTUS | LTS0201561 |
| wikiData | Q76303345 |