[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[4-hydroxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
| Internal ID | 389d7fe5-ea68-48bb-8d60-1733c6ebf9b2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[4-hydroxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienyl]phenoxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48O11/c1-19(2)14-27(38)15-21(4)11-9-10-20(3)12-13-26-17-28(39)22(5)16-29(26)44-34-31(40)33(43-25(8)37)32(42-24(7)36)30(45-34)18-41-23(6)35/h11-12,16-17,19,30-34,39-40H,9-10,13-15,18H2,1-8H3/b20-12+,21-11+/t30-,31-,32+,33-,34-/m1/s1 |
| InChI Key | NDOBUHYJZUGCSU-STAGVVJXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H48O11 |
| Molecular Weight | 632.70 g/mol |
| Exact Mass | 632.31966234 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[4-hydroxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienyl]phenoxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f314c830-86f4-11ee-b578-9d4af390262a.jpg "2D Structure of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[4-hydroxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-9-oxododeca-2,6-dienyl]phenoxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9068 | 90.68% |
| Caco-2 | - | 0.7964 | 79.64% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.9198 | 91.98% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.8505 | 85.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9865 | 98.65% |
| P-glycoprotein inhibitior | + | 0.8485 | 84.85% |
| P-glycoprotein substrate | - | 0.5521 | 55.21% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| 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 | + | 0.5268 | 52.68% |
| CYP inhibitory promiscuity | - | 0.6110 | 61.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.7405 | 74.05% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4861 | 48.61% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6321 | 63.21% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7739 | 77.39% |
| Acute Oral Toxicity (c) | III | 0.5287 | 52.87% |
| Estrogen receptor binding | + | 0.8029 | 80.29% |
| Androgen receptor binding | - | 0.4914 | 49.14% |
| Thyroid receptor binding | - | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | + | 0.8210 | 82.10% |
| Aromatase binding | + | 0.6596 | 65.96% |
| PPAR gamma | + | 0.6619 | 66.19% |
| Honey bee toxicity | - | 0.7463 | 74.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 | 98.90% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.89% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.92% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.42% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.22% | 85.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.94% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.47% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.01% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.43% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.30% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.52% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.52% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.56% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.03% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.51% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.87% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.69% | 89.67% |
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 | 10416596 |
| LOTUS | LTS0147896 |
| wikiData | Q105177651 |