4-[4-(3,3-Dimethyloxiran-2-yl)-1,4-dioxobut-2-en-2-yl]cyclohexane-1-carboxylic acid
| Internal ID | d1878e06-5968-48bb-b8a8-36a9a1260db5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-[4-(3,3-dimethyloxiran-2-yl)-1,4-dioxobut-2-en-2-yl]cyclohexane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-15(2)13(20-15)12(17)7-11(8-16)9-3-5-10(6-4-9)14(18)19/h7-10,13H,3-6H2,1-2H3,(H,18,19) |
| InChI Key | ONEGFRCEZYDTTB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 84.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[4-(3,3-Dimethyloxiran-2-yl)-1,4-dioxobut-2-en-2-yl]cyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-4-33-dimethyloxiran-2-yl-14-dioxobut-2-en-2-ylcyclohexane-1-carboxylic-acid.jpg "2D Structure of 4-[4-(3,3-Dimethyloxiran-2-yl)-1,4-dioxobut-2-en-2-yl]cyclohexane-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9094 | 90.94% |
| Caco-2 | - | 0.7251 | 72.51% |
| Blood Brain Barrier | + | 0.5855 | 58.55% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8797 | 87.97% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7502 | 75.02% |
| P-glycoprotein inhibitior | - | 0.9055 | 90.55% |
| P-glycoprotein substrate | - | 0.9242 | 92.42% |
| CYP3A4 substrate | + | 0.5246 | 52.46% |
| CYP2C9 substrate | - | 0.5624 | 56.24% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.9301 | 93.01% |
| CYP2C9 inhibition | - | 0.7577 | 75.77% |
| CYP2C19 inhibition | - | 0.7886 | 78.86% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.8257 | 82.57% |
| CYP2C8 inhibition | - | 0.8716 | 87.16% |
| CYP inhibitory promiscuity | - | 0.9304 | 93.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7986 | 79.86% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.9452 | 94.52% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.6041 | 60.41% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5172 | 51.72% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.4776 | 47.76% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5399 | 53.99% |
| Acute Oral Toxicity (c) | III | 0.5675 | 56.75% |
| Estrogen receptor binding | + | 0.6719 | 67.19% |
| Androgen receptor binding | - | 0.4866 | 48.66% |
| Thyroid receptor binding | - | 0.7061 | 70.61% |
| Glucocorticoid receptor binding | - | 0.4791 | 47.91% |
| Aromatase binding | - | 0.6306 | 63.06% |
| PPAR gamma | - | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.9140 | 91.40% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 | 97.25% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.96% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76191240 |
| LOTUS | LTS0164611 |
| wikiData | Q104193536 |