3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one
| Internal ID | 498d989f-8c24-49d1-8e6d-ae5d65925a02 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O4/c1-17(7-6-8-21-15-24(28)29-16-21)9-10-23(27)18(2)11-12-25(5)19(3)13-22(26)14-20(25)4/h7,13,15,20,23,27H,2,6,8-12,14,16H2,1,3-5H3/b17-7+/t20-,23-,25+/m1/s1 |
| InChI Key | WKRZIWIETCWPTL-GFFGXQLJSA-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) | 63.60 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/28f74f00-81e7-11ee-a595-f97fa2a9f570.jpg "2D Structure of 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8409 | 84.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5262 | 52.62% |
| BSEP inhibitior | + | 0.9314 | 93.14% |
| P-glycoprotein inhibitior | + | 0.6791 | 67.91% |
| P-glycoprotein substrate | + | 0.6020 | 60.20% |
| CYP3A4 substrate | + | 0.6585 | 65.85% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.5306 | 53.06% |
| CYP2C9 inhibition | - | 0.8309 | 83.09% |
| CYP2C19 inhibition | - | 0.8677 | 86.77% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8414 | 84.14% |
| CYP2C8 inhibition | - | 0.5860 | 58.60% |
| CYP inhibitory promiscuity | - | 0.9268 | 92.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.6676 | 66.76% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | + | 0.5419 | 54.19% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4626 | 46.26% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6154 | 61.54% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | + | 0.6412 | 64.12% |
| Androgen receptor binding | + | 0.6573 | 65.73% |
| Thyroid receptor binding | + | 0.6038 | 60.38% |
| Glucocorticoid receptor binding | + | 0.6585 | 65.85% |
| Aromatase binding | + | 0.6445 | 64.45% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.6975 | 69.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 98.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.10% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.49% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.47% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.36% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.95% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.28% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.60% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.21% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10250408 |
| LOTUS | LTS0234642 |
| wikiData | Q105307658 |