3-[10-(2,2-dimethyl-6-methylidenecyclohexyl)-4,8-dimethyldeca-3,7-dienyl]-2H-furan-5-one
| Internal ID | f47ffd4d-bd11-4a1b-8bd2-28f30da08ef8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[10-(2,2-dimethyl-6-methylidenecyclohexyl)-4,8-dimethyldeca-3,7-dienyl]-2H-furan-5-one |
| SMILES (Canonical) | CC(=CCCC1=CC(=O)OC1)CCC=C(C)CCC2C(=C)CCCC2(C)C |
| SMILES (Isomeric) | CC(=CCCC1=CC(=O)OC1)CCC=C(C)CCC2C(=C)CCCC2(C)C |
| InChI | InChI=1S/C25H38O2/c1-19(11-7-13-22-17-24(26)27-18-22)9-6-10-20(2)14-15-23-21(3)12-8-16-25(23,4)5/h10-11,17,23H,3,6-9,12-16,18H2,1-2,4-5H3 |
| InChI Key | WHYDZULPKRRAKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O2 |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[10-(2,2-dimethyl-6-methylidenecyclohexyl)-4,8-dimethyldeca-3,7-dienyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-10-22-dimethyl-6-methylidenecyclohexyl-48-dimethyldeca-37-dienyl-2h-furan-5-one.jpg "2D Structure of 3-[10-(2,2-dimethyl-6-methylidenecyclohexyl)-4,8-dimethyldeca-3,7-dienyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6440 | 64.40% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5759 | 57.59% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8160 | 81.60% |
| OATP1B3 inhibitior | + | 0.7950 | 79.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9322 | 93.22% |
| P-glycoprotein inhibitior | + | 0.5850 | 58.50% |
| P-glycoprotein substrate | - | 0.6825 | 68.25% |
| CYP3A4 substrate | + | 0.6358 | 63.58% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.9159 | 91.59% |
| CYP3A4 inhibition | - | 0.7894 | 78.94% |
| CYP2C9 inhibition | - | 0.8174 | 81.74% |
| CYP2C19 inhibition | - | 0.6350 | 63.50% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.5350 | 53.50% |
| CYP2C8 inhibition | + | 0.4870 | 48.70% |
| CYP inhibitory promiscuity | - | 0.7122 | 71.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5576 | 55.76% |
| Eye corrosion | - | 0.9474 | 94.74% |
| Eye irritation | - | 0.8206 | 82.06% |
| Skin irritation | - | 0.5287 | 52.87% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7121 | 71.21% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5073 | 50.73% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6633 | 66.33% |
| Acute Oral Toxicity (c) | III | 0.7487 | 74.87% |
| Estrogen receptor binding | - | 0.6538 | 65.38% |
| Androgen receptor binding | + | 0.5520 | 55.20% |
| Thyroid receptor binding | + | 0.5229 | 52.29% |
| Glucocorticoid receptor binding | + | 0.5871 | 58.71% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7858 | 78.58% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.20% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.97% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.90% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.00% | 92.51% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.07% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.28% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.64% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.14% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.38% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.57% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.01% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.00% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.68% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.09% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162871011 |
| LOTUS | LTS0120530 |
| wikiData | Q105306077 |