3'-Dehydroxynyasicoside
| Internal ID | 2b9e2425-aadd-475e-95b4-6d919d97106b |
| 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,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O10/c24-11-18-20(29)21(30)22(31)23(33-18)32-17(3-1-2-12-4-7-14(25)8-5-12)19(28)13-6-9-15(26)16(27)10-13/h4-10,17-31H,3,11H2/t17-,18+,19+,20+,21-,22+,23+/m0/s1 |
| InChI Key | OKZOQIQDXNCAIO-JLIHBVADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H26O10 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| CHEMBL520362 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8500 | 85.00% |
| Caco-2 | - | 0.8958 | 89.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6146 | 61.46% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8425 | 84.25% |
| P-glycoprotein inhibitior | - | 0.6826 | 68.26% |
| P-glycoprotein substrate | - | 0.7988 | 79.88% |
| CYP3A4 substrate | + | 0.5550 | 55.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | - | 0.7647 | 76.47% |
| CYP2C9 inhibition | - | 0.8313 | 83.13% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.9117 | 91.17% |
| CYP2C8 inhibition | + | 0.6096 | 60.96% |
| CYP inhibitory promiscuity | - | 0.6189 | 61.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6612 | 66.12% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.8301 | 83.01% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6876 | 68.76% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8226 | 82.26% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8648 | 86.48% |
| Acute Oral Toxicity (c) | III | 0.6708 | 67.08% |
| Estrogen receptor binding | + | 0.6565 | 65.65% |
| Androgen receptor binding | + | 0.6186 | 61.86% |
| Thyroid receptor binding | + | 0.6604 | 66.04% |
| Glucocorticoid receptor binding | - | 0.5082 | 50.82% |
| Aromatase binding | + | 0.5506 | 55.06% |
| PPAR gamma | + | 0.6255 | 62.55% |
| Honey bee toxicity | - | 0.6012 | 60.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | + | 0.7865 | 78.65% |
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 | 99.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.95% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.19% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.56% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.44% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.04% | 94.23% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.57% | 98.35% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.37% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.36% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.14% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.03% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.03% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.36% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.35% | 89.67% |
| CHEMBL3194 | P02766 | Transthyretin | 81.11% | 90.71% |
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 | 10837746 |
| LOTUS | LTS0158120 |
| wikiData | Q105193847 |