(4E,6E)-dehydromanoalide
| Internal ID | 8b0fe89d-5e48-48dd-8d1f-9cf1e37c0aee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (E,2E)-2-[(E)-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O4/c1-18(13-14-22-19(2)9-7-15-25(22,3)4)8-5-10-20(17-26)11-6-12-21-16-23(27)29-24(21)28/h6,8,11-12,16-17,24,28H,5,7,9-10,13-15H2,1-4H3/b12-6+,18-8+,20-11+/t24-/m1/s1 |
| InChI Key | CNZFPEKVGJSRBD-DBNLUOHASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H34O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| (4E,6E)-dehydromanoalide |
| BDBM50478546 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.6182 | 61.82% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7325 | 73.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7423 | 74.23% |
| OATP1B3 inhibitior | + | 0.8504 | 85.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9864 | 98.64% |
| P-glycoprotein inhibitior | + | 0.6727 | 67.27% |
| P-glycoprotein substrate | - | 0.5794 | 57.94% |
| CYP3A4 substrate | + | 0.6827 | 68.27% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.8189 | 81.89% |
| CYP2C9 inhibition | - | 0.7985 | 79.85% |
| CYP2C19 inhibition | - | 0.8720 | 87.20% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.7022 | 70.22% |
| CYP2C8 inhibition | - | 0.6133 | 61.33% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6426 | 64.26% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.9158 | 91.58% |
| Skin irritation | + | 0.5776 | 57.76% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.7264 | 72.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6711 | 67.11% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5855 | 58.55% |
| skin sensitisation | - | 0.6343 | 63.43% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5886 | 58.86% |
| Acute Oral Toxicity (c) | III | 0.6198 | 61.98% |
| Estrogen receptor binding | - | 0.4742 | 47.42% |
| Androgen receptor binding | + | 0.6432 | 64.32% |
| Thyroid receptor binding | + | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | + | 0.6061 | 60.61% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7207 | 72.07% |
| Honey bee toxicity | - | 0.7638 | 76.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 98.80% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.25% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.33% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.23% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.95% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44575952 |
| LOTUS | LTS0114636 |
| wikiData | Q104966498 |