5-Hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | 412e7eac-6297-484e-8373-dfbd630aefec |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8,10-12H,1H2,2H3 |
| InChI Key | PQAVKHOYIGJVBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10O3 |
| Molecular Weight | 190.19 g/mol |
| Exact Mass | 190.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-3-3-methylbut-3-en-1-ynyl-7-oxabicyclo410hept-3-en-2-one.jpg "2D Structure of 5-Hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.8322 | 83.22% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5909 | 59.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9702 | 97.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9505 | 95.05% |
| P-glycoprotein inhibitior | - | 0.9581 | 95.81% |
| P-glycoprotein substrate | - | 0.9452 | 94.52% |
| CYP3A4 substrate | - | 0.5147 | 51.47% |
| CYP2C9 substrate | - | 0.7875 | 78.75% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.8412 | 84.12% |
| CYP2C9 inhibition | - | 0.9091 | 90.91% |
| CYP2C19 inhibition | - | 0.5212 | 52.12% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.7573 | 75.73% |
| CYP2C8 inhibition | - | 0.9384 | 93.84% |
| CYP inhibitory promiscuity | - | 0.7807 | 78.07% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.8440 | 84.40% |
| Eye irritation | - | 0.5464 | 54.64% |
| Skin irritation | + | 0.6022 | 60.22% |
| Skin corrosion | - | 0.8114 | 81.14% |
| Ames mutagenesis | - | 0.7644 | 76.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6875 | 68.75% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6281 | 62.81% |
| skin sensitisation | + | 0.5089 | 50.89% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.8787 | 87.87% |
| Acute Oral Toxicity (c) | II | 0.4401 | 44.01% |
| Estrogen receptor binding | - | 0.8171 | 81.71% |
| Androgen receptor binding | - | 0.6057 | 60.57% |
| Thyroid receptor binding | - | 0.7726 | 77.26% |
| Glucocorticoid receptor binding | - | 0.8258 | 82.58% |
| Aromatase binding | - | 0.8385 | 83.85% |
| PPAR gamma | - | 0.8467 | 84.67% |
| Honey bee toxicity | - | 0.7887 | 78.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8481 | 84.81% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.43% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.56% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.96% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.30% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
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| PubChem | 9990065 |
| LOTUS | LTS0226666 |
| wikiData | Q105213138 |