1-[(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
| Internal ID | 83b7574f-eeae-4b10-8359-e2c837166cc3 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 1-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-12-7-8-15-20(3,4)9-6-10-21(15,5)14(12)11-22-18(25)16(23)13(2)17(24)19(22)26-22/h7,14-19,23-25H,2,6,8-11H2,1,3-5H3 |
| InChI Key | LVMIFHFLFLKUHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-[(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2b03ae40-85e6-11ee-8d00-dffbc23dc8bb.jpg "2D Structure of 1-[(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9239 | 92.39% |
| Caco-2 | - | 0.6622 | 66.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5241 | 52.41% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8269 | 82.69% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8981 | 89.81% |
| P-glycoprotein inhibitior | - | 0.8852 | 88.52% |
| P-glycoprotein substrate | - | 0.7731 | 77.31% |
| CYP3A4 substrate | + | 0.6254 | 62.54% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.7396 | 73.96% |
| CYP3A4 inhibition | - | 0.7417 | 74.17% |
| CYP2C9 inhibition | - | 0.6684 | 66.84% |
| CYP2C19 inhibition | - | 0.6334 | 63.34% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | - | 0.6897 | 68.97% |
| CYP2C8 inhibition | - | 0.5809 | 58.09% |
| CYP inhibitory promiscuity | - | 0.8453 | 84.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7023 | 70.23% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | - | 0.6067 | 60.67% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4190 | 41.90% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5329 | 53.29% |
| skin sensitisation | - | 0.7207 | 72.07% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7477 | 74.77% |
| Acute Oral Toxicity (c) | III | 0.5031 | 50.31% |
| Estrogen receptor binding | + | 0.7674 | 76.74% |
| Androgen receptor binding | + | 0.5945 | 59.45% |
| Thyroid receptor binding | + | 0.6984 | 69.84% |
| Glucocorticoid receptor binding | + | 0.6359 | 63.59% |
| Aromatase binding | + | 0.5239 | 52.39% |
| PPAR gamma | + | 0.5736 | 57.36% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 95.59% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.22% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.83% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.38% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.94% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.24% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.94% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.80% | 99.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.47% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.03% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.42% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.32% | 93.99% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.08% | 86.00% |
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 | 44715289 |
| LOTUS | LTS0215980 |
| wikiData | Q104171368 |