1-O-(2-Carboxyphenyl)-a-L-rhamnoside
| Internal ID | b17dcc80-a0d9-461e-bfb0-ce7ca0bf389b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O7/c1-6-9(14)10(15)11(16)13(19-6)20-8-5-3-2-4-7(8)12(17)18/h2-6,9-11,13-16H,1H3,(H,17,18) |
| InChI Key | MHABOBIFNVEQBA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O7 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6956 | 69.56% |
| Caco-2 | - | 0.6413 | 64.13% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7240 | 72.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9598 | 95.98% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9456 | 94.56% |
| P-glycoprotein inhibitior | - | 0.9407 | 94.07% |
| P-glycoprotein substrate | - | 0.9528 | 95.28% |
| CYP3A4 substrate | - | 0.6309 | 63.09% |
| CYP2C9 substrate | - | 0.7932 | 79.32% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.7658 | 76.58% |
| CYP2C9 inhibition | - | 0.9352 | 93.52% |
| CYP2C19 inhibition | - | 0.9393 | 93.93% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.6373 | 63.73% |
| CYP2C8 inhibition | - | 0.7201 | 72.01% |
| CYP inhibitory promiscuity | - | 0.5609 | 56.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.6969 | 69.69% |
| Eye corrosion | - | 0.9535 | 95.35% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.5383 | 53.83% |
| Skin corrosion | - | 0.8705 | 87.05% |
| Ames mutagenesis | - | 0.7423 | 74.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8190 | 81.90% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7389 | 73.89% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5638 | 56.38% |
| Acute Oral Toxicity (c) | III | 0.7582 | 75.82% |
| Estrogen receptor binding | - | 0.6906 | 69.06% |
| Androgen receptor binding | - | 0.8431 | 84.31% |
| Thyroid receptor binding | - | 0.5458 | 54.58% |
| Glucocorticoid receptor binding | - | 0.7525 | 75.25% |
| Aromatase binding | - | 0.6286 | 62.86% |
| PPAR gamma | + | 0.5984 | 59.84% |
| Honey bee toxicity | - | 0.9158 | 91.58% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8672 | 86.72% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.75% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.50% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.17% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.68% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.68% | 95.50% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 81.30% | 80.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.29% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.36% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.04% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85158960 |
| LOTUS | LTS0168321 |
| wikiData | Q77496633 |