(3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyl-oct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one
| Internal ID | b01791ac-6659-4b5b-aa5c-c635386cc78f |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O5/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)15-22(3)17-23(4)24(26,29-28-22)16-21(25)27-23/h5-7,11-13,19,26H,8-10,14-17H2,1-4H3/b18-13+/t19?,22-,23-,24-/m1/s1 |
| InChI Key | UKQVHATZFXVPJW-OYTRITCGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 4-(2,6-Dimethyl-8-phenyloct-6-enyl)(1R,4R,6R)-1-hydroxy-4,6-dimethyl-2,3,7-trioxabicyclo[4.3.0]nonan-8-one |
![2D Structure of (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyl-oct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/4684f510-83bf-11ee-9f72-c14891c09dad.jpg "2D Structure of (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyl-oct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5351 | 53.51% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6220 | 62.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8911 | 89.11% |
| OATP1B3 inhibitior | + | 0.8169 | 81.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9932 | 99.32% |
| P-glycoprotein inhibitior | + | 0.6806 | 68.06% |
| P-glycoprotein substrate | - | 0.5928 | 59.28% |
| CYP3A4 substrate | + | 0.6300 | 63.00% |
| CYP2C9 substrate | - | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.8360 | 83.60% |
| CYP3A4 inhibition | + | 0.5662 | 56.62% |
| CYP2C9 inhibition | - | 0.8804 | 88.04% |
| CYP2C19 inhibition | - | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.6717 | 67.17% |
| CYP2C8 inhibition | - | 0.6555 | 65.55% |
| CYP inhibitory promiscuity | - | 0.9191 | 91.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5019 | 50.19% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9524 | 95.24% |
| Skin irritation | + | 0.5221 | 52.21% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8391 | 83.91% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8244 | 82.44% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4927 | 49.27% |
| Acute Oral Toxicity (c) | I | 0.4627 | 46.27% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.6796 | 67.96% |
| Thyroid receptor binding | + | 0.7461 | 74.61% |
| Glucocorticoid receptor binding | + | 0.7640 | 76.40% |
| Aromatase binding | + | 0.8258 | 82.58% |
| PPAR gamma | + | 0.7327 | 73.27% |
| Honey bee toxicity | - | 0.8748 | 87.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 98.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.94% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.74% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.07% | 94.45% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.74% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.60% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.33% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.25% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 99.23% |
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 | 6475981 |
| LOTUS | LTS0265950 |
| wikiData | Q105274821 |