[3,4-Diacetyloxy-6-[2-(9-acetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-5-methylphenoxy]-5-hydroxyoxan-2-yl]methyl acetate
| Internal ID | 2509fde7-922b-4e7f-9de3-788d53dc82d2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,4-diacetyloxy-6-[2-(9-acetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-5-methylphenoxy]-5-hydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O12/c1-20(2)15-29(44-25(7)38)16-22(4)12-10-11-21(3)13-14-28-18-30(41)23(5)17-31(28)47-36-33(42)35(46-27(9)40)34(45-26(8)39)32(48-36)19-43-24(6)37/h12-13,15,17-18,29,32-36,41-42H,10-11,14,16,19H2,1-9H3 |
| InChI Key | GLIWVCWHDRRQTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50O12 |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.33022703 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [3,4-Diacetyloxy-6-[2-(9-acetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-5-methylphenoxy]-5-hydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/97f1ea60-855f-11ee-ac77-952361a93586.jpg "2D Structure of [3,4-Diacetyloxy-6-[2-(9-acetyloxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-5-methylphenoxy]-5-hydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9068 | 90.68% |
| Caco-2 | - | 0.8158 | 81.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.9198 | 91.98% |
| OATP2B1 inhibitior | + | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.8505 | 85.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9898 | 98.98% |
| P-glycoprotein inhibitior | + | 0.8531 | 85.31% |
| P-glycoprotein substrate | - | 0.5914 | 59.14% |
| CYP3A4 substrate | + | 0.6844 | 68.44% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.5773 | 57.73% |
| CYP2C9 inhibition | - | 0.5482 | 54.82% |
| CYP2C19 inhibition | + | 0.7293 | 72.93% |
| CYP2D6 inhibition | - | 0.7862 | 78.62% |
| CYP1A2 inhibition | + | 0.8509 | 85.09% |
| CYP2C8 inhibition | + | 0.6850 | 68.50% |
| CYP inhibitory promiscuity | - | 0.6110 | 61.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.7405 | 74.05% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3757 | 37.57% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7180 | 71.80% |
| Acute Oral Toxicity (c) | III | 0.5287 | 52.87% |
| Estrogen receptor binding | + | 0.7899 | 78.99% |
| Androgen receptor binding | + | 0.5317 | 53.17% |
| Thyroid receptor binding | - | 0.5070 | 50.70% |
| Glucocorticoid receptor binding | + | 0.8230 | 82.30% |
| Aromatase binding | + | 0.6434 | 64.34% |
| PPAR gamma | + | 0.7507 | 75.07% |
| Honey bee toxicity | - | 0.7079 | 70.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 98.47% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.75% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.83% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.36% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.77% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.54% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.26% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.49% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.02% | 82.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.70% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.34% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.86% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.81% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.52% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836746 |
| LOTUS | LTS0090149 |
| wikiData | Q105010966 |