[3-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-(5-oxooxolan-3-yl)but-3-enyl] acetate
| Internal ID | 6b3e1129-a4bc-4ce5-97d6-bb3b1a1d54ef |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [3-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-(5-oxooxolan-3-yl)but-3-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-14(17(13-25-15(2)23)16-11-20(24)26-12-16)18-7-8-19-21(3,4)9-6-10-22(18,19)5/h16-19H,1,6-13H2,2-5H3 |
| InChI Key | YSVPPISDEFLICG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-(5-oxooxolan-3-yl)but-3-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-447a-trimethyl-233a567-hexahydro-1h-inden-1-yl-2-5-oxooxolan-3-ylbut-3-enyl-acetate.jpg "2D Structure of [3-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-(5-oxooxolan-3-yl)but-3-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.4936 | 49.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7322 | 73.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8143 | 81.43% |
| OATP1B3 inhibitior | + | 0.8234 | 82.34% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6145 | 61.45% |
| P-glycoprotein inhibitior | - | 0.5350 | 53.50% |
| P-glycoprotein substrate | - | 0.6398 | 63.98% |
| CYP3A4 substrate | + | 0.6654 | 66.54% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7811 | 78.11% |
| CYP2C9 inhibition | - | 0.8136 | 81.36% |
| CYP2C19 inhibition | - | 0.7036 | 70.36% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.7270 | 72.70% |
| CYP2C8 inhibition | - | 0.5805 | 58.05% |
| CYP inhibitory promiscuity | - | 0.8529 | 85.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9730 | 97.30% |
| Eye irritation | - | 0.7286 | 72.86% |
| Skin irritation | - | 0.6176 | 61.76% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4244 | 42.44% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6900 | 69.00% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6826 | 68.26% |
| Acute Oral Toxicity (c) | III | 0.7435 | 74.35% |
| Estrogen receptor binding | + | 0.7551 | 75.51% |
| Androgen receptor binding | + | 0.6222 | 62.22% |
| Thyroid receptor binding | - | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.8203 | 82.03% |
| Aromatase binding | + | 0.5502 | 55.02% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.79% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.63% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.63% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.34% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.40% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.64% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.18% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.52% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.31% | 89.00% |
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 | 74052371 |
| LOTUS | LTS0261060 |
| wikiData | Q105360845 |