[1-(2,5-Dihydroxy-3-methylphenyl)-11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyldodeca-2,6,10-trien-5-yl] acetate
| Internal ID | 479e0794-83b4-4038-9935-8c9f29399361 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [1-(2,5-dihydroxy-3-methylphenyl)-11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyldodeca-2,6,10-trien-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O6/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/h10-11,13,15-16,25-27,31-33H,8-9,12,14,17H2,1-7H3 |
| InChI Key | DLBCCJXBMZEVFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [1-(2,5-Dihydroxy-3-methylphenyl)-11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyldodeca-2,6,10-trien-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4a94b670-86be-11ee-b2c9-432343f089fb.jpg "2D Structure of [1-(2,5-Dihydroxy-3-methylphenyl)-11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyldodeca-2,6,10-trien-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.6915 | 69.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8095 | 80.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.8238 | 82.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7500 | 75.00% |
| P-glycoprotein inhibitior | + | 0.7386 | 73.86% |
| P-glycoprotein substrate | + | 0.5066 | 50.66% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | + | 0.5785 | 57.85% |
| CYP2C9 inhibition | + | 0.5616 | 56.16% |
| CYP2C19 inhibition | + | 0.6681 | 66.81% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | + | 0.7161 | 71.61% |
| CYP2C8 inhibition | + | 0.7318 | 73.18% |
| CYP inhibitory promiscuity | - | 0.5564 | 55.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.6298 | 62.98% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5181 | 51.81% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5468 | 54.68% |
| skin sensitisation | - | 0.7468 | 74.68% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7449 | 74.49% |
| Acute Oral Toxicity (c) | I | 0.3363 | 33.63% |
| Estrogen receptor binding | + | 0.7820 | 78.20% |
| Androgen receptor binding | + | 0.6791 | 67.91% |
| Thyroid receptor binding | + | 0.6162 | 61.62% |
| Glucocorticoid receptor binding | + | 0.7988 | 79.88% |
| Aromatase binding | + | 0.6656 | 66.56% |
| PPAR gamma | + | 0.7227 | 72.27% |
| Honey bee toxicity | - | 0.7059 | 70.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 99.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.44% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.80% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.61% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.79% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.00% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.42% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.37% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.29% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.30% | 93.10% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.81% | 85.00% |
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 | 162956968 |
| LOTUS | LTS0148715 |
| wikiData | Q104984047 |