[(1R)-4-[(3E,5E,7E,9E,11Z)-11-[4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
| Internal ID | 3c4efdaf-6cf7-478e-94b6-fb2387002c59 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R)-4-[(3E,5E,7E,9E,11Z)-11-[4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H48O6/c1-25(16-17-33-27(3)19-31(43-28(4)40)24-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)22-29(41)23-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34+,39+/m0/s1 |
| InChI Key | FBTFPENKSFBRHH-YCYPUHIZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H48O6 |
| Molecular Weight | 612.80 g/mol |
| Exact Mass | 612.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R)-4-[(3E,5E,7E,9E,11Z)-11-[4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/056d85c0-8509-11ee-bd87-a5730bbf2533.jpg "2D Structure of [(1R)-4-[(3E,5E,7E,9E,11Z)-11-[4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.8198 | 81.98% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7679 | 76.79% |
| OATP2B1 inhibitior | + | 0.5717 | 57.17% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | - | 0.2168 | 21.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9953 | 99.53% |
| P-glycoprotein inhibitior | + | 0.8505 | 85.05% |
| P-glycoprotein substrate | + | 0.5758 | 57.58% |
| CYP3A4 substrate | + | 0.7203 | 72.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.5688 | 56.88% |
| CYP2C9 inhibition | - | 0.6673 | 66.73% |
| CYP2C19 inhibition | - | 0.7904 | 79.04% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.9081 | 90.81% |
| CYP2C8 inhibition | + | 0.6763 | 67.63% |
| CYP inhibitory promiscuity | - | 0.7521 | 75.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Danger | 0.4986 | 49.86% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.6356 | 63.56% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7572 | 75.72% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.7373 | 73.73% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5635 | 56.35% |
| Acute Oral Toxicity (c) | I | 0.4228 | 42.28% |
| Estrogen receptor binding | + | 0.8376 | 83.76% |
| Androgen receptor binding | + | 0.7448 | 74.48% |
| Thyroid receptor binding | + | 0.6729 | 67.29% |
| Glucocorticoid receptor binding | + | 0.7928 | 79.28% |
| Aromatase binding | + | 0.6588 | 65.88% |
| PPAR gamma | + | 0.7735 | 77.35% |
| Honey bee toxicity | - | 0.6003 | 60.03% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 98.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.49% | 97.79% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.51% | 92.97% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.51% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.51% | 98.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.44% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.77% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.23% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.48% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163074724 |
| LOTUS | LTS0177512 |
| wikiData | Q104992936 |