[4-[3,10-Dimethyl-11-[5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene]undeca-1,3,5,7,9-pentaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
| Internal ID | 220617df-3ffc-41cc-936f-d251fd69def2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [4-[3,10-dimethyl-11-[5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene]undeca-1,3,5,7,9-pentaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3 |
| InChI Key | OUSTUFWOJHCUGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H52O8 |
| Molecular Weight | 648.80 g/mol |
| Exact Mass | 648.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [4-[3,10-Dimethyl-11-[5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene]undeca-1,3,5,7,9-pentaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c2cf7440-859b-11ee-bdfc-2bd90cbee40b.jpg "2D Structure of [4-[3,10-Dimethyl-11-[5-oxo-4-[2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-ylidene]undeca-1,3,5,7,9-pentaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8505 | 85.05% |
| Caco-2 | - | 0.8449 | 84.49% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | + | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | + | 0.9026 | 90.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | + | 0.8021 | 80.21% |
| P-glycoprotein substrate | + | 0.5564 | 55.64% |
| CYP3A4 substrate | + | 0.7168 | 71.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8459 | 84.59% |
| CYP2C9 inhibition | - | 0.7980 | 79.80% |
| CYP2C19 inhibition | - | 0.7813 | 78.13% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.8999 | 89.99% |
| CYP2C8 inhibition | + | 0.6401 | 64.01% |
| CYP inhibitory promiscuity | - | 0.8396 | 83.96% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5292 | 52.92% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.6703 | 67.03% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8026 | 80.26% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5521 | 55.21% |
| skin sensitisation | - | 0.7405 | 74.05% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4802 | 48.02% |
| Acute Oral Toxicity (c) | III | 0.3627 | 36.27% |
| Estrogen receptor binding | + | 0.8089 | 80.89% |
| Androgen receptor binding | + | 0.7312 | 73.12% |
| Thyroid receptor binding | + | 0.6919 | 69.19% |
| Glucocorticoid receptor binding | + | 0.7735 | 77.35% |
| Aromatase binding | + | 0.6266 | 62.66% |
| PPAR gamma | + | 0.7199 | 71.99% |
| Honey bee toxicity | - | 0.6282 | 62.82% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9779 | 97.79% |
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 | 97.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.62% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.96% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.58% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.15% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.09% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.24% | 82.69% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.18% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.06% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73025106 |
| LOTUS | LTS0133576 |
| wikiData | Q105200404 |