3-[5-[2-(1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl)ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
| Internal ID | 975bdcb1-c3e9-482a-afce-d732507ec58a |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 3-[5-[2-(1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl)ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O4/c1-16-8-12-25-15-23(25,2)10-4-5-20(25)24(16,3)11-9-17-6-7-19(28-14-17)18-13-21(26)29-22(18)27/h6,13,16,19-20,22,27H,4-5,7-12,14-15H2,1-3H3 |
| InChI Key | FPUWYDSKOKLTDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[5-[2-(1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl)ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/69e2ea60-860d-11ee-8276-43cb855e4921.jpg "2D Structure of 3-[5-[2-(1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl)ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | - | 0.6571 | 65.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7922 | 79.22% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8323 | 83.23% |
| OATP1B3 inhibitior | + | 0.9636 | 96.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7956 | 79.56% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5631 | 56.31% |
| CYP3A4 substrate | + | 0.6709 | 67.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.8913 | 89.13% |
| CYP2C9 inhibition | - | 0.8471 | 84.71% |
| CYP2C19 inhibition | - | 0.8859 | 88.59% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.7516 | 75.16% |
| CYP2C8 inhibition | - | 0.6055 | 60.55% |
| CYP inhibitory promiscuity | - | 0.8275 | 82.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5755 | 57.55% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.5351 | 53.51% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7594 | 75.94% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8676 | 86.76% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6138 | 61.38% |
| Acute Oral Toxicity (c) | I | 0.5681 | 56.81% |
| Estrogen receptor binding | + | 0.8670 | 86.70% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | + | 0.7192 | 71.92% |
| Glucocorticoid receptor binding | + | 0.7717 | 77.17% |
| Aromatase binding | + | 0.6679 | 66.79% |
| PPAR gamma | + | 0.5270 | 52.70% |
| Honey bee toxicity | - | 0.8217 | 82.17% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.39% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.17% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.02% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.58% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.00% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.41% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.26% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.05% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.38% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.26% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.36% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 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 | 14166548 |
| LOTUS | LTS0069689 |
| wikiData | Q104999404 |