RK-682, Streptomyces sp.
| Internal ID | a635b6cd-2210-4152-b751-2cbd03d43ef2 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O |
| InChI | InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3 |
| InChI Key | KZTSLHQKWLYYAC-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C21H36O5 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| RK-682, Streptomyces sp. |
| TAN 1364B |
| (Rac)-RK-682 |
| RK-682 |
| 4-hydroxy-5-(hydroxymethyl)-3-palmitoylfuran-2(5H)-one |
| 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one |
| 4-hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone |
| (R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone |
| Bio1_000644 |
| 150627-37-5 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8754 | 87.54% |
| Caco-2 | - | 0.6069 | 60.69% |
| Blood Brain Barrier | - | 0.5072 | 50.72% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7983 | 79.83% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.7810 | 78.10% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.5820 | 58.20% |
| BSEP inhibitior | - | 0.6878 | 68.78% |
| P-glycoprotein inhibitior | - | 0.6912 | 69.12% |
| P-glycoprotein substrate | - | 0.7818 | 78.18% |
| CYP3A4 substrate | - | 0.5445 | 54.45% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.7974 | 79.74% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.7470 | 74.70% |
| CYP2D6 inhibition | - | 0.8798 | 87.98% |
| CYP1A2 inhibition | - | 0.7590 | 75.90% |
| CYP2C8 inhibition | - | 0.8844 | 88.44% |
| CYP inhibitory promiscuity | - | 0.8723 | 87.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7060 | 70.60% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | + | 0.7310 | 73.10% |
| Skin irritation | - | 0.5491 | 54.91% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.9037 | 90.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5052 | 50.52% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5589 | 55.89% |
| skin sensitisation | - | 0.9176 | 91.76% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7187 | 71.87% |
| Acute Oral Toxicity (c) | III | 0.5870 | 58.70% |
| Estrogen receptor binding | - | 0.5685 | 56.85% |
| Androgen receptor binding | - | 0.4847 | 48.47% |
| Thyroid receptor binding | - | 0.4926 | 49.26% |
| Glucocorticoid receptor binding | - | 0.4922 | 49.22% |
| Aromatase binding | - | 0.7610 | 76.10% |
| PPAR gamma | + | 0.7585 | 75.85% |
| Honey bee toxicity | - | 0.9824 | 98.24% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7038 | 70.38% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B |
700 nM 4.5 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.99% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.34% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.44% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.22% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.65% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.98% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.69% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.60% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.32% | 97.29% |
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 | 54685915 |
| LOTUS | LTS0262867 |
| wikiData | Q77378397 |