E-7,12,13H-5-Dehydro-12-oxolasiosperman
| Internal ID | 3c120dba-0717-41c0-b2e1-b7f57858471b |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-4-enyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-11(6-14-7-12(2)9-17-14)4-3-5-13-8-15(16)18-10-13/h6-9H,3-5,10H2,1-2H3/b11-6+ |
| InChI Key | NQGBYHSLVPPGLA-IZZDOVSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.8146 | 81.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7100 | 71.00% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7102 | 71.02% |
| P-glycoprotein inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein substrate | - | 0.6797 | 67.97% |
| CYP3A4 substrate | + | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8993 | 89.93% |
| CYP3A4 inhibition | - | 0.6811 | 68.11% |
| CYP2C9 inhibition | - | 0.7279 | 72.79% |
| CYP2C19 inhibition | - | 0.7022 | 70.22% |
| CYP2D6 inhibition | - | 0.7560 | 75.60% |
| CYP1A2 inhibition | + | 0.6626 | 66.26% |
| CYP2C8 inhibition | - | 0.7574 | 75.74% |
| CYP inhibitory promiscuity | - | 0.6108 | 61.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6258 | 62.58% |
| Eye corrosion | - | 0.9315 | 93.15% |
| Eye irritation | - | 0.8354 | 83.54% |
| Skin irritation | - | 0.6464 | 64.64% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7370 | 73.70% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7149 | 71.49% |
| skin sensitisation | - | 0.6515 | 65.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5624 | 56.24% |
| Acute Oral Toxicity (c) | III | 0.7124 | 71.24% |
| Estrogen receptor binding | + | 0.5543 | 55.43% |
| Androgen receptor binding | + | 0.5803 | 58.03% |
| Thyroid receptor binding | - | 0.8086 | 80.86% |
| Glucocorticoid receptor binding | + | 0.8393 | 83.93% |
| Aromatase binding | + | 0.5243 | 52.43% |
| PPAR gamma | - | 0.5541 | 55.41% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.58% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.85% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.83% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.35% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.23% | 90.71% |
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 | 163184531 |
| LOTUS | LTS0248576 |
| wikiData | Q105183781 |