(2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | d4c3a2ab-68ee-4f89-8808-b96757b89116 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC(C1=CC(=C(C=C1)O)O)C(CC#CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CO[C@H](C1=CC(=C(C=C1)O)O)[C@@H](CC#CC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C24H28O11/c1-33-23(13-6-8-15(27)17(29)10-13)18(4-2-3-12-5-7-14(26)16(28)9-12)34-24-22(32)21(31)20(30)19(11-25)35-24/h5-10,18-32H,4,11H2,1H3/t18-,19-,20-,21+,22-,23-,24-/m1/s1 |
| InChI Key | PFEGVXNNPUKZKH-VDRZETLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O11 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e6a29370-859f-11ee-a453-158ad6902fc2.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8467 | 84.67% |
| Caco-2 | - | 0.8685 | 86.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6214 | 62.14% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5373 | 53.73% |
| P-glycoprotein inhibitior | - | 0.6187 | 61.87% |
| P-glycoprotein substrate | - | 0.7402 | 74.02% |
| CYP3A4 substrate | + | 0.5683 | 56.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8149 | 81.49% |
| CYP3A4 inhibition | - | 0.6839 | 68.39% |
| CYP2C9 inhibition | - | 0.8432 | 84.32% |
| CYP2C19 inhibition | - | 0.8380 | 83.80% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | + | 0.4917 | 49.17% |
| CYP inhibitory promiscuity | - | 0.5617 | 56.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6548 | 65.48% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9392 | 93.92% |
| Skin irritation | - | 0.8314 | 83.14% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8435 | 84.35% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8539 | 85.39% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8241 | 82.41% |
| Acute Oral Toxicity (c) | III | 0.7590 | 75.90% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | + | 0.6535 | 65.35% |
| Thyroid receptor binding | + | 0.6922 | 69.22% |
| Glucocorticoid receptor binding | - | 0.4754 | 47.54% |
| Aromatase binding | + | 0.5259 | 52.59% |
| PPAR gamma | + | 0.6307 | 63.07% |
| Honey bee toxicity | - | 0.6675 | 66.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6707 | 67.07% |
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 | 99.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.68% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.92% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.92% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.92% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.77% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.20% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.28% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.71% | 89.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.66% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.51% | 97.36% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.80% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
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 | 102451565 |
| LOTUS | LTS0177404 |
| wikiData | Q105207687 |