11'-[2-amino-3-(4"-O-methyl-alpha-ribopyranosyloxy)phenyl]undecanoic acid
| Internal ID | 583261b8-ba3e-43ad-9326-8171559a7b5c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid |
| SMILES (Canonical) | COC1COC(C(C1O)O)OC2=CC=CC(=C2N)CCCCCCCCCCC(=O)O |
| SMILES (Isomeric) | COC1COC(C(C1O)O)OC2=CC=CC(=C2N)CCCCCCCCCCC(=O)O |
| InChI | InChI=1S/C23H37NO7/c1-29-18-15-30-23(22(28)21(18)27)31-17-13-10-12-16(20(17)24)11-8-6-4-2-3-5-7-9-14-19(25)26/h10,12-13,18,21-23,27-28H,2-9,11,14-15,24H2,1H3,(H,25,26) |
| InChI Key | LLMFZOVGNJJJID-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H37NO7 |
| Molecular Weight | 439.50 g/mol |
| Exact Mass | 439.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid |
| 11'-(2-amino-3-(4"-O-methyl-alpha-ribopyranosyloxy)phenyl)undecanoic acid |
| 11-(2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl)undecanoic acid |
| RefChem:77693 |
| CHEBI:224836 |
![2D Structure of 11'-[2-amino-3-(4"-O-methyl-alpha-ribopyranosyloxy)phenyl]undecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/11-2-amino-3-4-o-methyl-alpha-ribopyranosyloxyphenylundecanoic-acid.jpg "2D Structure of 11'-[2-amino-3-(4\"-O-methyl-alpha-ribopyranosyloxy)phenyl]undecanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5714 | 57.14% |
| Caco-2 | - | 0.7422 | 74.22% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5732 | 57.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6035 | 60.35% |
| P-glycoprotein inhibitior | - | 0.4346 | 43.46% |
| P-glycoprotein substrate | + | 0.5150 | 51.50% |
| CYP3A4 substrate | + | 0.6388 | 63.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8338 | 83.38% |
| CYP3A4 inhibition | - | 0.7753 | 77.53% |
| CYP2C9 inhibition | - | 0.8907 | 89.07% |
| CYP2C19 inhibition | - | 0.6144 | 61.44% |
| CYP2D6 inhibition | - | 0.8398 | 83.98% |
| CYP1A2 inhibition | - | 0.5621 | 56.21% |
| CYP2C8 inhibition | + | 0.4512 | 45.12% |
| CYP inhibitory promiscuity | - | 0.8443 | 84.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9011 | 90.11% |
| Skin irritation | - | 0.7978 | 79.78% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7450 | 74.50% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.7425 | 74.25% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8746 | 87.46% |
| Acute Oral Toxicity (c) | III | 0.7151 | 71.51% |
| Estrogen receptor binding | - | 0.5294 | 52.94% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5496 | 54.96% |
| Glucocorticoid receptor binding | - | 0.6388 | 63.88% |
| Aromatase binding | - | 0.5580 | 55.80% |
| PPAR gamma | - | 0.4924 | 49.24% |
| Honey bee toxicity | - | 0.8140 | 81.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7576 | 75.76% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.16% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.58% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.53% | 96.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 86.57% | 98.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.45% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.73% | 96.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.56% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.10% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587804 |
| LOTUS | LTS0117452 |
| wikiData | Q104171062 |