Hydron;octanedioate
| Internal ID | 6d8c9eed-6c2f-480d-a227-c7610b34008b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | hydron;octanedioate |
| SMILES (Canonical) | [H+].[H+].C(CCCC(=O)[O-])CCC(=O)[O-] |
| SMILES (Isomeric) | [H+].[H+].C(CCCC(=O)[O-])CCC(=O)[O-] |
| InChI | InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) |
| InChI Key | TYFQFVWCELRYAO-UHFFFAOYSA-N |
| Popularity | 124 references in papers |
| Molecular Formula | C8H14O4 |
| Molecular Weight | 174.19 g/mol |
| Exact Mass | 174.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7706 | 77.06% |
| Caco-2 | + | 0.7334 | 73.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8899 | 88.99% |
| OATP2B1 inhibitior | - | 0.8417 | 84.17% |
| OATP1B1 inhibitior | + | 0.9615 | 96.15% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.9880 | 98.80% |
| CYP3A4 substrate | - | 0.7457 | 74.57% |
| CYP2C9 substrate | + | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.9376 | 93.76% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.8746 | 87.46% |
| CYP2C8 inhibition | - | 0.9847 | 98.47% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6585 | 65.85% |
| Carcinogenicity (trinary) | Non-required | 0.7508 | 75.08% |
| Eye corrosion | + | 0.9448 | 94.48% |
| Eye irritation | + | 0.9862 | 98.62% |
| Skin irritation | - | 0.5881 | 58.81% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5822 | 58.22% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5039 | 50.39% |
| skin sensitisation | - | 0.9397 | 93.97% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8495 | 84.95% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5387 | 53.87% |
| Acute Oral Toxicity (c) | III | 0.5246 | 52.46% |
| Estrogen receptor binding | - | 0.9292 | 92.92% |
| Androgen receptor binding | - | 0.9403 | 94.03% |
| Thyroid receptor binding | - | 0.9052 | 90.52% |
| Glucocorticoid receptor binding | - | 0.6996 | 69.96% |
| Aromatase binding | - | 0.8627 | 86.27% |
| PPAR gamma | - | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.9649 | 96.49% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5776 | 57.76% |
| Fish aquatic toxicity | + | 0.8273 | 82.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.58% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22494956 |
| NPASS | NPC268826 |
| ChEMBL | CHEMBL1162491 |