(3S,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
| Internal ID | fa123714-855c-4dd3-8132-c7eb648515a1 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (3S,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3/t21-,23+,24-/m1/s1 |
| InChI Key | LBCVLXZWFGNXOB-YFNKSVMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (3S,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s4ar7ar-34a-dimethyl-3-10-phenyldecyl-77a-dihydro-4h-furo32-c12dioxin-6-one.jpg "2D Structure of (3S,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.5447 | 54.47% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5407 | 54.07% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8393 | 83.93% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7772 | 77.72% |
| P-glycoprotein inhibitior | + | 0.6216 | 62.16% |
| P-glycoprotein substrate | - | 0.5060 | 50.60% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8050 | 80.50% |
| CYP3A4 inhibition | - | 0.7344 | 73.44% |
| CYP2C9 inhibition | - | 0.8848 | 88.48% |
| CYP2C19 inhibition | - | 0.7968 | 79.68% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | - | 0.5880 | 58.80% |
| CYP2C8 inhibition | + | 0.5539 | 55.39% |
| CYP inhibitory promiscuity | - | 0.8947 | 89.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6014 | 60.14% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | - | 0.6830 | 68.30% |
| Skin corrosion | - | 0.8777 | 87.77% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7627 | 76.27% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5156 | 51.56% |
| skin sensitisation | - | 0.8587 | 85.87% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6569 | 65.69% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | + | 0.6852 | 68.52% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | + | 0.7022 | 70.22% |
| Glucocorticoid receptor binding | + | 0.6867 | 68.67% |
| Aromatase binding | + | 0.6179 | 61.79% |
| PPAR gamma | + | 0.5587 | 55.87% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 90.14% | 96.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.75% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.75% | 94.62% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.52% | 98.89% |
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 | 10068868 |
| LOTUS | LTS0266402 |
| wikiData | Q105149181 |