[11-(4-Hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl] acetate
| Internal ID | 2abd5ba0-c951-4d5d-bf76-f8eb780018f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O6/c1-18(9-8-10-20(3)26-17-27(32)29(6,7)35-26)13-25(34-22(5)30)14-19(2)11-12-23-16-24(31)15-21(4)28(23)33/h10-11,13,15-16,25-27,32H,8-9,12,14,17H2,1-7H3 |
| InChI Key | JTRPFLRWMDKEAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O6 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [11-(4-Hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a5739de0-8259-11ee-9829-ef5e2c367f36.jpg "2D Structure of [11-(4-Hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.6348 | 63.48% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8092 | 80.92% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.8382 | 83.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | + | 0.8523 | 85.23% |
| P-glycoprotein substrate | + | 0.5463 | 54.63% |
| CYP3A4 substrate | + | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8886 | 88.86% |
| CYP3A4 inhibition | - | 0.6916 | 69.16% |
| CYP2C9 inhibition | - | 0.7924 | 79.24% |
| CYP2C19 inhibition | - | 0.7968 | 79.68% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.8204 | 82.04% |
| CYP2C8 inhibition | + | 0.5416 | 54.16% |
| CYP inhibitory promiscuity | - | 0.9294 | 92.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6247 | 62.47% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | + | 0.6011 | 60.11% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6471 | 64.71% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5741 | 57.41% |
| skin sensitisation | - | 0.7482 | 74.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6072 | 60.72% |
| Acute Oral Toxicity (c) | III | 0.4400 | 44.00% |
| Estrogen receptor binding | + | 0.7365 | 73.65% |
| Androgen receptor binding | + | 0.6446 | 64.46% |
| Thyroid receptor binding | + | 0.5760 | 57.60% |
| Glucocorticoid receptor binding | + | 0.8130 | 81.30% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.7426 | 74.26% |
| Honey bee toxicity | - | 0.6530 | 65.30% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.19% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.71% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.44% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.19% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.24% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.67% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.62% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.89% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.22% | 96.95% |
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 | 162845269 |
| LOTUS | LTS0249848 |
| wikiData | Q105134956 |