(-)-9-Hydroxyhexylitaconic acid
| Internal ID | fa06273b-b7a6-48d9-860a-1b2bcecee06a |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid |
| SMILES (Canonical) | CC(CCCCC(C(=C)C(=O)O)C(=O)O)O |
| SMILES (Isomeric) | CC(CCCCC(C(=C)C(=O)O)C(=O)O)O |
| InChI | InChI=1S/C11H18O5/c1-7(12)5-3-4-6-9(11(15)16)8(2)10(13)14/h7,9,12H,2-6H2,1H3,(H,13,14)(H,15,16) |
| InChI Key | SPTZQYLKDFWPGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O5 |
| Molecular Weight | 230.26 g/mol |
| Exact Mass | 230.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| 2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid |
| RefChem:67677 |
| 2-(5-Hydroxyhexyl)-3-methylidenebutanedioate |
| MEGxm0_000043 |
| orb1990250 |
| ACon0_000519 |
| ACon1_000333 |
| CHEBI:209195 |
| AKOS040740110 |
| NCGC00169177-01 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8942 | 89.42% |
| Caco-2 | - | 0.7122 | 71.22% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7420 | 74.20% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein inhibitior | - | 0.9589 | 95.89% |
| P-glycoprotein substrate | - | 0.9069 | 90.69% |
| CYP3A4 substrate | - | 0.6199 | 61.99% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.8442 | 84.42% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.9221 | 92.21% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.6653 | 66.53% |
| CYP2C8 inhibition | - | 0.9874 | 98.74% |
| CYP inhibitory promiscuity | - | 0.9430 | 94.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7335 | 73.35% |
| Carcinogenicity (trinary) | Non-required | 0.7135 | 71.35% |
| Eye corrosion | - | 0.7638 | 76.38% |
| Eye irritation | + | 0.7776 | 77.76% |
| Skin irritation | - | 0.5581 | 55.81% |
| Skin corrosion | - | 0.8304 | 83.04% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7787 | 77.87% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6014 | 60.14% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9100 | 91.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5946 | 59.46% |
| Acute Oral Toxicity (c) | III | 0.6789 | 67.89% |
| Estrogen receptor binding | + | 0.5687 | 56.87% |
| Androgen receptor binding | - | 0.6766 | 67.66% |
| Thyroid receptor binding | - | 0.6705 | 67.05% |
| Glucocorticoid receptor binding | + | 0.5741 | 57.41% |
| Aromatase binding | - | 0.7648 | 76.48% |
| PPAR gamma | + | 0.5696 | 56.96% |
| Honey bee toxicity | - | 0.9694 | 96.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 | 97.15% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.78% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.49% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.01% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.76% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.51% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.95% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11253216 |
| LOTUS | LTS0162797 |
| wikiData | Q77490596 |