8-(4'-O-methyl-alpha-rhamnopyranosyloxy)-2-methyquinoline
| Internal ID | ec146fe4-b52c-42d1-bcdd-5993c6d9e677 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-methoxy-6-methyl-2-(2-methylquinolin-8-yl)oxyoxane-3,4-diol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=CC3=C2N=C(C=C3)C)O)O)OC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=CC=CC3=C2N=C(C=C3)C)O)O)OC |
| InChI | InChI=1S/C17H21NO5/c1-9-7-8-11-5-4-6-12(13(11)18-9)23-17-15(20)14(19)16(21-3)10(2)22-17/h4-8,10,14-17,19-20H,1-3H3 |
| InChI Key | NHHUXSOGTKRKOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21NO5 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 81.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7598 | 75.98% |
| Caco-2 | + | 0.5382 | 53.82% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.4360 | 43.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6109 | 61.09% |
| P-glycoprotein inhibitior | - | 0.7646 | 76.46% |
| P-glycoprotein substrate | - | 0.7741 | 77.41% |
| CYP3A4 substrate | + | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.9185 | 91.85% |
| CYP2C9 inhibition | - | 0.9765 | 97.65% |
| CYP2C19 inhibition | - | 0.7862 | 78.62% |
| CYP2D6 inhibition | - | 0.8226 | 82.26% |
| CYP1A2 inhibition | - | 0.6530 | 65.30% |
| CYP2C8 inhibition | + | 0.4707 | 47.07% |
| CYP inhibitory promiscuity | - | 0.7808 | 78.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8147 | 81.47% |
| Skin irritation | - | 0.8205 | 82.05% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4774 | 47.74% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7077 | 70.77% |
| skin sensitisation | - | 0.9079 | 90.79% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4575 | 45.75% |
| Acute Oral Toxicity (c) | III | 0.5328 | 53.28% |
| Estrogen receptor binding | - | 0.5927 | 59.27% |
| Androgen receptor binding | - | 0.6181 | 61.81% |
| Thyroid receptor binding | + | 0.6935 | 69.35% |
| Glucocorticoid receptor binding | - | 0.5557 | 55.57% |
| Aromatase binding | + | 0.5505 | 55.05% |
| PPAR gamma | - | 0.5966 | 59.66% |
| Honey bee toxicity | - | 0.8472 | 84.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6058 | 60.58% |
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 |
|---|---|---|---|---|
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.69% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.34% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.16% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.37% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.49% | 93.65% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.34% | 94.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.96% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.39% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.35% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584665 |
| LOTUS | LTS0166024 |
| wikiData | Q77373583 |