(3S,4aS,7aS)-3-[(9E,11E,13E)-hexadeca-9,11,13-trienyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
| Internal ID | 999350af-c68f-4452-99cd-30028469ab60 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (3S,4aS,7aS)-3-[(9E,11E,13E)-hexadeca-9,11,13-trienyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h5-10,21H,4,11-20H2,1-3H3/b6-5+,8-7+,10-9+/t21-,23-,24-/m0/s1 |
| InChI Key | AXDQPRBNYTZNDV-FONNPZOSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O4 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| (3S,4S,6S,15E,17E,19E)-4,6-Dimethyl-4-hydroxy-3,6-peroxydocosa-15,17,19-trienoic acid 1,4-lactone |
![2D Structure of (3S,4aS,7aS)-3-[(9E,11E,13E)-hexadeca-9,11,13-trienyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/7409abf0-808f-11ee-a55d-a5863c97a9e2.jpg "2D Structure of (3S,4aS,7aS)-3-[(9E,11E,13E)-hexadeca-9,11,13-trienyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.5434 | 54.34% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4673 | 46.73% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8793 | 87.93% |
| P-glycoprotein inhibitior | + | 0.6514 | 65.14% |
| P-glycoprotein substrate | - | 0.6108 | 61.08% |
| CYP3A4 substrate | + | 0.5920 | 59.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.8643 | 86.43% |
| CYP2C9 inhibition | - | 0.9139 | 91.39% |
| CYP2C19 inhibition | - | 0.8199 | 81.99% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.5777 | 57.77% |
| CYP2C8 inhibition | - | 0.6211 | 62.11% |
| CYP inhibitory promiscuity | - | 0.9191 | 91.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6049 | 60.49% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | - | 0.9333 | 93.33% |
| Skin irritation | - | 0.6165 | 61.65% |
| Skin corrosion | - | 0.8838 | 88.38% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7581 | 75.81% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7760 | 77.60% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6682 | 66.82% |
| Acute Oral Toxicity (c) | III | 0.4979 | 49.79% |
| Estrogen receptor binding | + | 0.8085 | 80.85% |
| Androgen receptor binding | + | 0.7289 | 72.89% |
| Thyroid receptor binding | + | 0.7031 | 70.31% |
| Glucocorticoid receptor binding | + | 0.8307 | 83.07% |
| Aromatase binding | + | 0.6337 | 63.37% |
| PPAR gamma | + | 0.6159 | 61.59% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9593 | 95.93% |
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 | 97.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.99% | 98.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.82% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.54% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.60% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.60% | 85.30% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.36% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.68% | 95.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.41% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.33% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.91% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.68% | 86.33% |
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 | 49831449 |
| LOTUS | LTS0004318 |
| wikiData | Q104920465 |