6-(3,3-dimethyloxiran-2-yl)-1,4,7-trimethyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole
| Internal ID | 1c244699-7515-44bf-bda0-1fbd7536ec23 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 6-(3,3-dimethyloxiran-2-yl)-1,4,7-trimethyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O3/c1-10-6-7-13-11(2)8-14(20-21(4,5)24-20)16-12(3)18-19(23-9-22-18)15(10)17(13)16/h10-11,13-14,20H,6-9H2,1-5H3 |
| InChI Key | GJWZMUIVNKZCME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 31.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-(3,3-dimethyloxiran-2-yl)-1,4,7-trimethyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole](https://plantaedb.com/storage/docs/compounds/2023/11/6-33-dimethyloxiran-2-yl-147-trimethyl-233a456-hexahydro-1h-phenaleno12-d13dioxole.jpg "2D Structure of 6-(3,3-dimethyloxiran-2-yl)-1,4,7-trimethyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8526 | 85.26% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7635 | 76.35% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6218 | 62.18% |
| P-glycoprotein inhibitior | - | 0.6091 | 60.91% |
| P-glycoprotein substrate | - | 0.7565 | 75.65% |
| CYP3A4 substrate | + | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7007 | 70.07% |
| CYP3A4 inhibition | + | 0.8155 | 81.55% |
| CYP2C9 inhibition | + | 0.5215 | 52.15% |
| CYP2C19 inhibition | + | 0.5909 | 59.09% |
| CYP2D6 inhibition | - | 0.7345 | 73.45% |
| CYP1A2 inhibition | - | 0.5358 | 53.58% |
| CYP2C8 inhibition | + | 0.5257 | 52.57% |
| CYP inhibitory promiscuity | + | 0.7209 | 72.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5352 | 53.52% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.7468 | 74.68% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6021 | 60.21% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7686 | 76.86% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6122 | 61.22% |
| Acute Oral Toxicity (c) | III | 0.5436 | 54.36% |
| Estrogen receptor binding | + | 0.8261 | 82.61% |
| Androgen receptor binding | + | 0.7026 | 70.26% |
| Thyroid receptor binding | + | 0.7621 | 76.21% |
| Glucocorticoid receptor binding | + | 0.7954 | 79.54% |
| Aromatase binding | - | 0.6142 | 61.42% |
| PPAR gamma | + | 0.6879 | 68.79% |
| Honey bee toxicity | - | 0.7547 | 75.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 93.27% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.69% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.67% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.61% | 86.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.00% | 96.61% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.19% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.21% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.05% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.56% | 96.47% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.95% | 96.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.15% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73831919 |
| LOTUS | LTS0224283 |
| wikiData | Q105009595 |