2,3-dihydroxydec-4-ynoic Acid
| Internal ID | 17ad9097-af75-4095-aa92-9a33ae7131af |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 2,3-dihydroxydec-4-ynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,11-12H,2-5H2,1H3,(H,13,14) |
| InChI Key | VSKXYKGCLVJSEW-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 | 1.20 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 2,3-dihydroxydec-4-ynoic Acid |
| CHEBI:172079 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6256 | 62.56% |
| Caco-2 | - | 0.8060 | 80.60% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6515 | 65.15% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein substrate | - | 0.9367 | 93.67% |
| CYP3A4 substrate | - | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 0.5865 | 58.65% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.8048 | 80.48% |
| CYP2C9 inhibition | - | 0.7353 | 73.53% |
| CYP2C19 inhibition | - | 0.7944 | 79.44% |
| CYP2D6 inhibition | - | 0.8660 | 86.60% |
| CYP1A2 inhibition | - | 0.5398 | 53.98% |
| CYP2C8 inhibition | - | 0.8916 | 89.16% |
| CYP inhibitory promiscuity | - | 0.8209 | 82.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8042 | 80.42% |
| Carcinogenicity (trinary) | Non-required | 0.6789 | 67.89% |
| Eye corrosion | - | 0.8951 | 89.51% |
| Eye irritation | + | 0.6916 | 69.16% |
| Skin irritation | - | 0.5921 | 59.21% |
| Skin corrosion | - | 0.8122 | 81.22% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7540 | 75.40% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5147 | 51.47% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7964 | 79.64% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4925 | 49.25% |
| Acute Oral Toxicity (c) | III | 0.7205 | 72.05% |
| Estrogen receptor binding | - | 0.6142 | 61.42% |
| Androgen receptor binding | - | 0.7089 | 70.89% |
| Thyroid receptor binding | + | 0.5211 | 52.11% |
| Glucocorticoid receptor binding | + | 0.5483 | 54.83% |
| Aromatase binding | - | 0.6983 | 69.83% |
| PPAR gamma | + | 0.6883 | 68.83% |
| Honey bee toxicity | - | 0.9810 | 98.10% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5925 | 59.25% |
| Fish aquatic toxicity | + | 0.9186 | 91.86% |
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 | 95.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.93% | 85.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.86% | 96.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.84% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.02% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.44% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.99% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.61% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.22% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.64% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.45% | 100.00% |
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 | 10584182 |
| LOTUS | LTS0215856 |
| wikiData | Q105292285 |