2,4-dimethyl-5-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
| Internal ID | 186fb880-51a5-40b8-a32c-d33b289b9a41 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 2,4-dimethyl-5-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one |
| SMILES (Canonical) | CCCC(C)CC(C)CC(C)C=C(C)C1=C(C(=O)C(O1)C)C |
| SMILES (Isomeric) | CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(/C)\C1=C(C(=O)C(O1)C)C |
| InChI | InChI=1S/C20H34O2/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)20-17(6)19(21)18(7)22-20/h12-15,18H,8-11H2,1-7H3/b16-12-/t13-,14-,15-,18?/m0/s1 |
| InChI Key | MFIFUIBJYOGPRT-BRUCOMAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2,4-dimethyl-5-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/24-dimethyl-5-z4s6s8s-468-trimethylundec-2-en-2-ylfuran-3-one.jpg "2D Structure of 2,4-dimethyl-5-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8556 | 85.56% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4554 | 45.54% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9564 | 95.64% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6803 | 68.03% |
| P-glycoprotein inhibitior | - | 0.6296 | 62.96% |
| P-glycoprotein substrate | - | 0.7263 | 72.63% |
| CYP3A4 substrate | + | 0.5114 | 51.14% |
| CYP2C9 substrate | - | 0.6040 | 60.40% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.8215 | 82.15% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.5586 | 55.86% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | + | 0.6386 | 63.86% |
| CYP2C8 inhibition | - | 0.9017 | 90.17% |
| CYP inhibitory promiscuity | + | 0.5184 | 51.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.8944 | 89.44% |
| Eye irritation | - | 0.8779 | 87.79% |
| Skin irritation | + | 0.6218 | 62.18% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7777 | 77.77% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6551 | 65.51% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5175 | 51.75% |
| Acute Oral Toxicity (c) | III | 0.6878 | 68.78% |
| Estrogen receptor binding | + | 0.6603 | 66.03% |
| Androgen receptor binding | - | 0.6282 | 62.82% |
| Thyroid receptor binding | + | 0.6996 | 69.96% |
| Glucocorticoid receptor binding | - | 0.6209 | 62.09% |
| Aromatase binding | - | 0.5933 | 59.33% |
| PPAR gamma | + | 0.5973 | 59.73% |
| Honey bee toxicity | - | 0.8854 | 88.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.92% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.62% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.05% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.89% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.60% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.66% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.54% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.72% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.01% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.18% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.94% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.44% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102068423 |
| LOTUS | LTS0137355 |
| wikiData | Q105162690 |