[3,4-Diacetyloxy-5-hydroxy-6-[4-hydroxy-2-(11-methoxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5-methylphenoxy]oxan-2-yl]methyl acetate
| Internal ID | fd2e7c98-8274-43fd-b0a9-769f695d34c5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,4-diacetyloxy-5-hydroxy-6-[4-hydroxy-2-(11-methoxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5-methylphenoxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O11/c1-21(14-11-17-35(7,8)41-9)12-10-13-22(2)15-16-27-19-28(39)23(3)18-29(27)45-34-31(40)33(44-26(6)38)32(43-25(5)37)30(46-34)20-42-24(4)36/h11-12,15,17-19,30-34,39-40H,10,13-14,16,20H2,1-9H3 |
| InChI Key | AGYFYAQMLDCXRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50O11 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.33531241 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [3,4-Diacetyloxy-5-hydroxy-6-[4-hydroxy-2-(11-methoxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5-methylphenoxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/77e6df30-8584-11ee-83e3-d3a4c9bf064c.jpg "2D Structure of [3,4-Diacetyloxy-5-hydroxy-6-[4-hydroxy-2-(11-methoxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5-methylphenoxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9162 | 91.62% |
| Caco-2 | - | 0.8108 | 81.08% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.9050 | 90.50% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8143 | 81.43% |
| OATP1B3 inhibitior | + | 0.8760 | 87.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9915 | 99.15% |
| P-glycoprotein inhibitior | + | 0.8616 | 86.16% |
| P-glycoprotein substrate | - | 0.5861 | 58.61% |
| CYP3A4 substrate | + | 0.6928 | 69.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.7062 | 70.62% |
| CYP2C9 inhibition | - | 0.6469 | 64.69% |
| CYP2C19 inhibition | + | 0.5377 | 53.77% |
| CYP2D6 inhibition | - | 0.8830 | 88.30% |
| CYP1A2 inhibition | + | 0.6773 | 67.73% |
| CYP2C8 inhibition | + | 0.6413 | 64.13% |
| CYP inhibitory promiscuity | - | 0.7322 | 73.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.7077 | 70.77% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9256 | 92.56% |
| Skin irritation | - | 0.7813 | 78.13% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7207 | 72.07% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6321 | 63.21% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7898 | 78.98% |
| Acute Oral Toxicity (c) | III | 0.4653 | 46.53% |
| Estrogen receptor binding | + | 0.7949 | 79.49% |
| Androgen receptor binding | - | 0.5072 | 50.72% |
| Thyroid receptor binding | + | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.8102 | 81.02% |
| Aromatase binding | + | 0.6533 | 65.33% |
| PPAR gamma | + | 0.7320 | 73.20% |
| Honey bee toxicity | - | 0.7219 | 72.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 98.13% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.55% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.09% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.44% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.10% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.93% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.84% | 96.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.46% | 97.36% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.38% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.16% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.29% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.41% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.93% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.76% | 91.49% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.73% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.55% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73836748 |
| LOTUS | LTS0106352 |
| wikiData | Q104912091 |