3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
| Internal ID | af47887b-ff54-4548-b56c-2549ef48eb54 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)OC3)/C |
| InChI | InChI=1S/C25H36O4/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19-11-13-22(29-24(19)27)20-15-23(26)28-16-20/h7,11,15,22,24,27H,5-6,8-10,12-14,16H2,1-4H3/b17-7+/t22-,24-/m1/s1 |
| InChI Key | SFCKEJIXMBMGDU-MAMCSORUSA-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 | 4.10 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/0eaab820-804b-11ee-bacb-1d0be9106f0d.jpg "2D Structure of 3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.5692 | 56.92% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.9098 | 90.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8289 | 82.89% |
| OATP1B3 inhibitior | + | 0.8568 | 85.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9571 | 95.71% |
| P-glycoprotein inhibitior | + | 0.6621 | 66.21% |
| P-glycoprotein substrate | - | 0.5072 | 50.72% |
| CYP3A4 substrate | + | 0.6520 | 65.20% |
| CYP2C9 substrate | - | 0.7895 | 78.95% |
| CYP2D6 substrate | - | 0.9010 | 90.10% |
| CYP3A4 inhibition | - | 0.8803 | 88.03% |
| CYP2C9 inhibition | - | 0.7425 | 74.25% |
| CYP2C19 inhibition | - | 0.8281 | 82.81% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.8660 | 86.60% |
| CYP2C8 inhibition | - | 0.6628 | 66.28% |
| CYP inhibitory promiscuity | - | 0.7802 | 78.02% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9628 | 96.28% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9269 | 92.69% |
| Skin irritation | - | 0.6225 | 62.25% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4879 | 48.79% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6879 | 68.79% |
| skin sensitisation | - | 0.8507 | 85.07% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4824 | 48.24% |
| Acute Oral Toxicity (c) | I | 0.3981 | 39.81% |
| Estrogen receptor binding | - | 0.6160 | 61.60% |
| Androgen receptor binding | + | 0.6735 | 67.35% |
| Thyroid receptor binding | + | 0.5597 | 55.97% |
| Glucocorticoid receptor binding | + | 0.5931 | 59.31% |
| Aromatase binding | - | 0.5542 | 55.42% |
| PPAR gamma | + | 0.6782 | 67.82% |
| Honey bee toxicity | - | 0.7181 | 71.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 99.03% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.34% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.57% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.39% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.61% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.19% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.06% | 96.77% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.76% | 96.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.13% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.84% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
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 | 101476303 |
| LOTUS | LTS0014870 |
| wikiData | Q105251666 |