3,4-Dihydroxy-6-nonyloxan-2-one
| Internal ID | 21fa3a08-4f29-4eaa-8370-cca3011228d6 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 3,4-dihydroxy-6-nonyloxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3 |
| InChI Key | MCPAMOWRMOWQKU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H26O4 |
| Molecular Weight | 258.35 g/mol |
| Exact Mass | 258.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7480 | 74.80% |
| Caco-2 | - | 0.6574 | 65.74% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7588 | 75.88% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9148 | 91.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.7613 | 76.13% |
| CYP3A4 substrate | - | 0.5442 | 54.42% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.8093 | 80.93% |
| CYP2C9 inhibition | - | 0.9405 | 94.05% |
| CYP2C19 inhibition | - | 0.7686 | 76.86% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | - | 0.9443 | 94.43% |
| CYP inhibitory promiscuity | - | 0.9863 | 98.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7292 | 72.92% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.6913 | 69.13% |
| Skin irritation | - | 0.5444 | 54.44% |
| Skin corrosion | - | 0.8607 | 86.07% |
| Ames mutagenesis | - | 0.8978 | 89.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6200 | 62.00% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8346 | 83.46% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6012 | 60.12% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6263 | 62.63% |
| Acute Oral Toxicity (c) | III | 0.6028 | 60.28% |
| Estrogen receptor binding | - | 0.5268 | 52.68% |
| Androgen receptor binding | - | 0.7630 | 76.30% |
| Thyroid receptor binding | + | 0.6844 | 68.44% |
| Glucocorticoid receptor binding | + | 0.6421 | 64.21% |
| Aromatase binding | - | 0.6512 | 65.12% |
| PPAR gamma | - | 0.5444 | 54.44% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7471 | 74.71% |
| Fish aquatic toxicity | + | 0.8747 | 87.47% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.79% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.28% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.15% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.83% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.80% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.81% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.72% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.92% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.54% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.34% | 89.00% |
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 | 85239770 |
| LOTUS | LTS0227665 |
| wikiData | Q105161347 |