(1aR,4E,8E,9aR,14aR)-4,8,12,14a-tetramethyl-1a,2,3,6,7,9a,11,13,14,14a-decahydrooxireno[5,6]cyclotetradeca[1,2-b]furan
| Internal ID | 6e0e4c87-3677-47f4-ba0f-4c88792929c6 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | (4R,6R,9E,13E,15R)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-14-6-5-7-15(2)12-18-17(16(3)13-21-18)10-11-20(4)19(22-20)9-8-14/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19-,20-/m1/s1 |
| InChI Key | HACHOOOQCLDTSB-HKTJMPSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 21.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| InChI=1/C20H30O2/c1-14-6-5-7-15(2)12-18-17(16(3)13-21-18)10-11-20(4)19(22-20)9-8-14/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19-,20-/m1/s |
| oxireno[5,6]cyclotetradeca[1,2-b]furan, 1a,2,3,6,7,9a,11,13,14,14a-decahydro-4,8,12,14a-tetramethyl-, (1aR,4E,8E,9aR,14aR)- |
![2D Structure of (1aR,4E,8E,9aR,14aR)-4,8,12,14a-tetramethyl-1a,2,3,6,7,9a,11,13,14,14a-decahydrooxireno[5,6]cyclotetradeca[1,2-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/2996b730-8421-11ee-a48b-913ad0d826f4.jpg "2D Structure of (1aR,4E,8E,9aR,14aR)-4,8,12,14a-tetramethyl-1a,2,3,6,7,9a,11,13,14,14a-decahydrooxireno[5,6]cyclotetradeca[1,2-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8606 | 86.06% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4176 | 41.76% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9437 | 94.37% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7141 | 71.41% |
| P-glycoprotein inhibitior | - | 0.5638 | 56.38% |
| P-glycoprotein substrate | - | 0.7777 | 77.77% |
| CYP3A4 substrate | + | 0.6356 | 63.56% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.7247 | 72.47% |
| CYP3A4 inhibition | - | 0.8882 | 88.82% |
| CYP2C9 inhibition | - | 0.6654 | 66.54% |
| CYP2C19 inhibition | - | 0.6189 | 61.89% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | + | 0.5566 | 55.66% |
| CYP2C8 inhibition | - | 0.6692 | 66.92% |
| CYP inhibitory promiscuity | - | 0.8173 | 81.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5257 | 52.57% |
| Eye corrosion | - | 0.9417 | 94.17% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.6724 | 67.24% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7565 | 75.65% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7168 | 71.68% |
| skin sensitisation | - | 0.5389 | 53.89% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | III | 0.7169 | 71.69% |
| Estrogen receptor binding | - | 0.4743 | 47.43% |
| Androgen receptor binding | + | 0.5640 | 56.40% |
| Thyroid receptor binding | + | 0.5696 | 56.96% |
| Glucocorticoid receptor binding | + | 0.6179 | 61.79% |
| Aromatase binding | - | 0.5483 | 54.83% |
| PPAR gamma | + | 0.6890 | 68.90% |
| Honey bee toxicity | - | 0.8112 | 81.12% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8370 | 83.70% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.14% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.48% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.46% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.56% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.99% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.79% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.05% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.00% | 86.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.23% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.89% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.79% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.73% | 89.63% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.77% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.17% | 97.14% |
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 | 642925 |
| LOTUS | LTS0155166 |
| wikiData | Q105024784 |