5-(1-Hydroxynonyl)-2-tetrahydrofuranpentanoic acid
| Internal ID | 7a58109c-042b-4b7c-b9bf-6fef3f58ac72 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 5-[5-(1-hydroxynonyl)oxolan-2-yl]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O4/c1-2-3-4-5-6-7-11-16(19)17-14-13-15(22-17)10-8-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21) |
| InChI Key | XAYWWYNAKCODPX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H34O4 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| 5-[5-(1-HYDROXYNONYL)OXOLAN-2-YL]PENTANOIC ACID |
| SCHEMBL4243691 |
| DTXSID30739437 |
| 5-(1-hydroxynonyl)-2-tetrahydrofuranpentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9526 | 95.26% |
| Caco-2 | - | 0.6029 | 60.29% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7022 | 70.22% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7866 | 78.66% |
| P-glycoprotein inhibitior | - | 0.8537 | 85.37% |
| P-glycoprotein substrate | - | 0.7423 | 74.23% |
| CYP3A4 substrate | + | 0.5304 | 53.04% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.8572 | 85.72% |
| CYP2C9 inhibition | - | 0.8676 | 86.76% |
| CYP2C19 inhibition | - | 0.8015 | 80.15% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.6421 | 64.21% |
| CYP2C8 inhibition | - | 0.8410 | 84.10% |
| CYP inhibitory promiscuity | - | 0.9273 | 92.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | - | 0.8998 | 89.98% |
| Eye irritation | - | 0.7730 | 77.30% |
| Skin irritation | - | 0.5417 | 54.17% |
| Skin corrosion | - | 0.7786 | 77.86% |
| Ames mutagenesis | - | 0.9537 | 95.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4615 | 46.15% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5103 | 51.03% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4909 | 49.09% |
| Acute Oral Toxicity (c) | III | 0.5470 | 54.70% |
| Estrogen receptor binding | + | 0.5724 | 57.24% |
| Androgen receptor binding | - | 0.7759 | 77.59% |
| Thyroid receptor binding | + | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6992 | 69.92% |
| PPAR gamma | + | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.9821 | 98.21% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5796 | 57.96% |
| Fish aquatic toxicity | + | 0.8758 | 87.58% |
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 | 97.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.30% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.97% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.19% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.88% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.51% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.92% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.86% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.53% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.39% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.11% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.91% | 91.19% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.51% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.71% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.10% | 95.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.03% | 85.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.11% | 98.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.88% | 94.73% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.68% | 98.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.18% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.36% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.94% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.92% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.65% | 97.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.64% | 93.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.50% | 93.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.33% | 90.24% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.28% | 98.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 68972079 |
| LOTUS | LTS0179503 |
| wikiData | Q82685204 |