6,9-Dihydroxydeca-2,4-dienoic acid
| Internal ID | 67237d7f-2b58-4a83-aa41-68daceba78a6 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 6,9-dihydroxydeca-2,4-dienoic acid |
| SMILES (Canonical) | CC(CCC(C=CC=CC(=O)O)O)O |
| SMILES (Isomeric) | CC(CCC(C=CC=CC(=O)O)O)O |
| InChI | InChI=1S/C10H16O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2-5,8-9,11-12H,6-7H2,1H3,(H,13,14) |
| InChI Key | QMMVXQIBLWLVGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O4 |
| Molecular Weight | 200.23 g/mol |
| Exact Mass | 200.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9630 | 96.30% |
| Caco-2 | - | 0.5200 | 52.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7187 | 71.87% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9376 | 93.76% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9702 | 97.02% |
| P-glycoprotein inhibitior | - | 0.9855 | 98.55% |
| P-glycoprotein substrate | - | 0.9393 | 93.93% |
| CYP3A4 substrate | - | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8951 | 89.51% |
| CYP3A4 inhibition | - | 0.9322 | 93.22% |
| CYP2C9 inhibition | - | 0.9580 | 95.80% |
| CYP2C19 inhibition | - | 0.9515 | 95.15% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.5654 | 56.54% |
| CYP2C8 inhibition | - | 0.9864 | 98.64% |
| CYP inhibitory promiscuity | - | 0.9669 | 96.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6935 | 69.35% |
| Carcinogenicity (trinary) | Non-required | 0.7677 | 76.77% |
| Eye corrosion | + | 0.7517 | 75.17% |
| Eye irritation | - | 0.7942 | 79.42% |
| Skin irritation | + | 0.6514 | 65.14% |
| Skin corrosion | + | 0.8327 | 83.27% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8098 | 80.98% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7581 | 75.81% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8547 | 85.47% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7326 | 73.26% |
| Acute Oral Toxicity (c) | III | 0.8776 | 87.76% |
| Estrogen receptor binding | - | 0.8811 | 88.11% |
| Androgen receptor binding | - | 0.8907 | 89.07% |
| Thyroid receptor binding | - | 0.7178 | 71.78% |
| Glucocorticoid receptor binding | - | 0.4792 | 47.92% |
| Aromatase binding | - | 0.8145 | 81.45% |
| PPAR gamma | - | 0.5471 | 54.71% |
| Honey bee toxicity | - | 0.9532 | 95.32% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.6779 | 67.79% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.60% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.24% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.95% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.92% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.18% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.90% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.81% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.11% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.08% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162939426 |
| LOTUS | LTS0208505 |
| wikiData | Q104195968 |