(5S,S)-5-methyl-3-(3-methylpentyl)furan-2(5H)-one
| Internal ID | edc9e5d2-cd8c-4fdb-a494-c0a22205f4ce |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2S)-2-methyl-4-[(3S)-3-methylpentyl]-2H-furan-5-one |
| SMILES (Canonical) | CCC(C)CCC1=CC(OC1=O)C |
| SMILES (Isomeric) | CC[C@H](C)CCC1=C[C@@H](OC1=O)C |
| InChI | InChI=1S/C11H18O2/c1-4-8(2)5-6-10-7-9(3)13-11(10)12/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1 |
| InChI Key | GOVZWBNWRSLDTO-IUCAKERBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O2 |
| Molecular Weight | 182.26 g/mol |
| Exact Mass | 182.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8577 | 85.77% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4543 | 45.43% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9192 | 91.92% |
| P-glycoprotein inhibitior | - | 0.9746 | 97.46% |
| P-glycoprotein substrate | - | 0.8653 | 86.53% |
| CYP3A4 substrate | - | 0.5687 | 56.87% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.7315 | 73.15% |
| CYP2C9 inhibition | - | 0.8431 | 84.31% |
| CYP2C19 inhibition | - | 0.5967 | 59.67% |
| CYP2D6 inhibition | - | 0.8940 | 89.40% |
| CYP1A2 inhibition | + | 0.6644 | 66.44% |
| CYP2C8 inhibition | - | 0.9729 | 97.29% |
| CYP inhibitory promiscuity | + | 0.5453 | 54.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5099 | 50.99% |
| Eye corrosion | - | 0.8857 | 88.57% |
| Eye irritation | - | 0.5303 | 53.03% |
| Skin irritation | + | 0.6647 | 66.47% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6087 | 60.87% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5957 | 59.57% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5642 | 56.42% |
| Acute Oral Toxicity (c) | III | 0.7252 | 72.52% |
| Estrogen receptor binding | - | 0.8818 | 88.18% |
| Androgen receptor binding | - | 0.7862 | 78.62% |
| Thyroid receptor binding | - | 0.7348 | 73.48% |
| Glucocorticoid receptor binding | - | 0.7536 | 75.36% |
| Aromatase binding | - | 0.8749 | 87.49% |
| PPAR gamma | - | 0.9034 | 90.34% |
| Honey bee toxicity | - | 0.8897 | 88.97% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.34% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.17% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.72% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
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 | 16090236 |
| LOTUS | LTS0232795 |
| wikiData | Q77489330 |